REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vuu_1_H DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXQRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.010 176.000 0.016 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 4 Q N 1.937 121.745 119.800 0.013 0.000 2.261 4 Q HA 0.370 4.710 4.340 -0.000 0.000 0.252 4 Q C -0.422 175.588 176.000 0.016 0.000 0.915 4 Q CA -0.138 55.662 55.803 -0.005 0.000 0.915 4 Q CB 1.235 29.962 28.738 -0.018 0.000 1.204 4 Q HN 0.046 nan 8.270 nan 0.000 0.421 5 K N 2.374 122.744 120.400 -0.050 0.000 2.350 5 K HA 0.236 4.555 4.320 -0.000 0.000 0.279 5 K C 0.225 176.909 176.600 0.139 0.000 1.027 5 K CA 0.037 56.253 56.287 -0.118 0.000 0.969 5 K CB 0.810 33.026 32.500 -0.472 0.000 0.954 5 K HN 0.429 nan 8.250 nan 0.000 0.474 6 K N 0.613 121.260 120.400 0.411 0.000 2.380 6 K HA 0.409 4.729 4.320 -0.000 0.000 0.243 6 K C -0.205 176.638 176.600 0.407 0.000 1.071 6 K CA -0.815 55.711 56.287 0.397 0.000 0.942 6 K CB 0.868 33.558 32.500 0.316 0.000 1.324 6 K HN 0.307 nan 8.250 nan 0.000 0.517 7 T N 1.677 116.469 114.554 0.397 0.000 2.749 7 T HA 0.433 4.782 4.350 -0.000 0.000 0.287 7 T C -0.158 174.534 174.700 -0.013 0.000 0.970 7 T CA -0.531 61.648 62.100 0.131 0.000 0.980 7 T CB 0.122 68.977 68.868 -0.022 0.000 0.924 7 T HN 0.272 nan 8.240 nan 0.000 0.456 8 I N 2.732 123.287 120.570 -0.026 0.000 2.354 8 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 8 I C 0.462 176.565 176.117 -0.022 0.000 0.989 8 I CA -1.093 60.152 61.300 -0.091 0.000 1.188 8 I CB 1.367 39.265 38.000 -0.169 0.000 1.342 8 I HN 0.578 nan 8.210 nan 0.000 0.457 9 A N 6.844 129.665 122.820 0.002 0.000 2.301 9 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 9 A C -0.390 177.185 177.584 -0.015 0.000 1.185 9 A CA -0.344 51.674 52.037 -0.031 0.000 0.830 9 A CB 0.725 19.671 19.000 -0.090 0.000 1.112 9 A HN 0.512 nan 8.150 nan 0.000 0.508 10 V N 2.597 122.494 119.914 -0.029 0.000 3.049 10 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 10 V C -0.062 176.018 176.094 -0.024 0.000 1.148 10 V CA -0.523 61.784 62.300 0.013 0.000 0.990 10 V CB 1.706 33.583 31.823 0.089 0.000 1.039 10 V HN 1.165 nan 8.190 nan 0.000 0.430 11 V N -0.380 119.515 119.914 -0.032 0.000 3.113 11 V HA 0.647 4.767 4.120 -0.000 0.000 0.316 11 V C 0.511 176.608 176.094 0.004 0.000 1.125 11 V CA -0.401 61.888 62.300 -0.018 0.000 1.026 11 V CB 1.516 33.324 31.823 -0.025 0.000 1.080 11 V HN 1.051 nan 8.190 nan 0.000 0.444 12 N N -0.246 118.468 118.700 0.024 0.000 2.727 12 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 12 N C 1.275 176.818 175.510 0.056 0.000 1.048 12 N CA 0.549 53.620 53.050 0.035 0.000 0.714 12 N CB -0.515 37.975 38.487 0.005 0.000 0.959 12 N HN 1.369 nan 8.380 nan 0.000 0.544 13 A N -0.087 122.767 122.820 0.057 0.000 1.958 13 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 13 A C 2.169 179.785 177.584 0.052 0.000 1.178 13 A CA 2.465 54.533 52.037 0.052 0.000 0.642 13 A CB -1.015 18.003 19.000 0.028 0.000 0.816 13 A HN 0.818 nan 8.150 nan 0.000 0.453 14 T N -2.464 112.130 114.554 0.067 0.000 3.160 14 T HA 0.337 4.687 4.350 -0.000 0.000 0.257 14 T C 0.953 175.690 174.700 0.061 0.000 1.147 14 T CA 0.404 62.543 62.100 0.065 0.000 1.064 14 T CB -0.546 68.381 68.868 0.098 0.000 0.949 14 T HN 0.563 nan 8.240 nan 0.000 0.526 15 G N 0.600 109.437 108.800 0.062 0.000 2.569 15 G HA2 0.315 4.275 3.960 -0.000 0.000 0.249 15 G HA3 0.315 4.275 3.960 -0.000 0.000 0.249 15 G C 0.685 175.620 174.900 0.058 0.000 1.216 15 G CA -0.879 44.261 45.100 0.067 0.000 0.845 15 G HN 0.281 nan 8.290 nan 0.000 0.568 16 R N -0.083 120.453 120.500 0.060 0.000 2.127 16 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 16 R C 2.706 178.960 176.300 -0.076 0.000 1.134 16 R CA 1.788 57.875 56.100 -0.022 0.000 0.975 16 R CB -0.066 30.189 30.300 -0.075 0.000 0.865 16 R HN 0.689 nan 8.270 nan 0.000 0.447 17 Q N -0.206 119.592 119.800 -0.002 0.000 1.969 17 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 17 Q C 2.318 178.323 176.000 0.010 0.000 0.978 17 Q CA 1.391 57.196 55.803 0.003 0.000 0.830 17 Q CB -0.203 28.667 28.738 0.221 0.000 0.896 17 Q HN 0.332 nan 8.270 nan 0.000 0.431 18 A N 1.512 124.442 122.820 0.184 0.000 1.859 18 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 18 A C 2.373 179.971 177.584 0.023 0.000 1.198 18 A CA 2.134 54.274 52.037 0.171 0.000 0.629 18 A CB -1.264 17.842 19.000 0.177 0.000 0.830 18 A HN 0.447 nan 8.150 nan 0.000 0.446 19 A N -0.984 121.842 122.820 0.010 0.000 1.927 19 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 19 A C 2.504 180.049 177.584 -0.064 0.000 1.185 19 A CA 2.620 54.645 52.037 -0.020 0.000 0.639 19 A CB -1.140 17.853 19.000 -0.012 0.000 0.820 19 A HN 0.640 nan 8.150 nan 0.000 0.451 20 S N -0.911 114.729 115.700 -0.100 0.000 2.356 20 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 20 S C 1.953 176.444 174.600 -0.181 0.000 1.032 20 S CA 1.606 59.716 58.200 -0.150 0.000 1.005 20 S CB -0.474 62.612 63.200 -0.191 0.000 0.867 20 S HN 0.617 nan 8.310 nan 0.000 0.449 21 L N 1.662 122.758 121.223 -0.213 0.000 2.046 21 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 21 L C 2.071 178.867 176.870 -0.124 0.000 1.077 21 L CA 1.694 56.401 54.840 -0.221 0.000 0.747 21 L CB -0.610 41.267 42.059 -0.304 0.000 0.896 21 L HN 0.410 nan 8.230 nan 0.000 0.432 22 I N -0.464 120.059 120.570 -0.079 0.000 2.091 22 I HA -0.367 3.803 4.170 -0.000 0.000 0.239 22 I C 2.730 178.816 176.117 -0.052 0.000 1.061 22 I CA 1.739 63.013 61.300 -0.045 0.000 1.317 22 I CB -0.469 37.517 38.000 -0.025 0.000 1.031 22 I HN 0.310 nan 8.210 nan 0.000 0.401 23 R N 0.264 120.724 120.500 -0.066 0.000 2.094 23 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 23 R C 2.286 178.541 176.300 -0.075 0.000 1.137 23 R CA 1.703 57.763 56.100 -0.067 0.000 0.943 23 R CB -0.802 29.451 30.300 -0.078 0.000 0.850 23 R HN 0.232 nan 8.270 nan 0.000 0.433 24 V N 1.081 120.932 119.914 -0.105 0.000 2.255 24 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 24 V C 2.517 178.583 176.094 -0.048 0.000 1.051 24 V CA 2.107 64.338 62.300 -0.114 0.000 1.018 24 V CB -0.831 30.882 31.823 -0.184 0.000 0.641 24 V HN 0.481 nan 8.190 nan 0.000 0.445 25 A N -0.212 122.591 122.820 -0.028 0.000 1.877 25 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 25 A C 2.421 180.064 177.584 0.097 0.000 1.186 25 A CA 2.322 54.402 52.037 0.072 0.000 0.620 25 A CB -0.915 18.069 19.000 -0.026 0.000 0.822 25 A HN 0.601 nan 8.150 nan 0.000 0.443 26 A N -0.132 122.698 122.820 0.016 0.000 1.877 26 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 26 A C 2.539 180.097 177.584 -0.042 0.000 1.186 26 A CA 2.276 54.305 52.037 -0.014 0.000 0.620 26 A CB -1.155 17.831 19.000 -0.024 0.000 0.822 26 A HN 1.163 nan 8.150 nan 0.000 0.443 27 A N -0.074 122.721 122.820 -0.041 0.000 1.917 27 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 27 A C 2.278 179.824 177.584 -0.064 0.000 1.182 27 A CA 2.445 54.450 52.037 -0.053 0.000 0.633 27 A CB -1.263 17.703 19.000 -0.056 0.000 0.819 27 A HN 1.265 nan 8.150 nan 0.000 0.448 28 V N -3.988 115.893 119.914 -0.057 0.000 3.217 28 V HA 0.468 4.588 4.120 -0.000 0.000 0.264 28 V C 1.396 177.375 176.094 -0.191 0.000 1.135 28 V CA 1.385 63.628 62.300 -0.094 0.000 1.142 28 V CB -0.456 31.334 31.823 -0.054 0.000 0.754 28 V HN 1.555 nan 8.190 nan 0.000 0.484 29 G N -1.034 107.640 108.800 -0.210 0.000 2.198 29 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.156 29 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.156 29 G C -0.095 174.575 174.900 -0.383 0.000 1.012 29 G CA 0.003 44.931 45.100 -0.287 0.000 0.692 29 G HN 0.666 nan 8.290 nan 0.000 0.492 30 H N 0.492 119.461 119.070 -0.167 0.000 2.505 30 H HA 0.454 5.010 4.556 -0.000 0.000 0.355 30 H C -0.072 175.129 175.328 -0.212 0.000 1.179 30 H CA 0.033 55.990 56.048 -0.151 0.000 1.343 30 H CB 0.774 30.491 29.762 -0.075 0.000 1.501 30 H HN 0.227 nan 8.280 nan 0.000 0.569 31 H N 0.579 119.731 119.070 0.136 0.000 2.472 31 H HA 0.306 4.862 4.556 -0.000 0.000 0.335 31 H C -0.497 174.852 175.328 0.034 0.000 1.136 31 H CA -0.509 55.575 56.048 0.060 0.000 1.264 31 H CB 1.565 31.358 29.762 0.050 0.000 1.486 31 H HN 0.169 nan 8.280 nan 0.000 0.517 32 V N 4.352 124.349 119.914 0.139 0.000 2.525 32 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 32 V C 0.029 176.133 176.094 0.017 0.000 1.034 32 V CA -0.807 61.525 62.300 0.053 0.000 0.863 32 V CB 1.677 33.513 31.823 0.021 0.000 0.999 32 V HN 0.632 nan 8.190 nan 0.000 0.423 33 R N 3.259 123.773 120.500 0.023 0.000 2.215 33 R HA 0.793 5.133 4.340 -0.000 0.000 0.336 33 R C -0.229 176.085 176.300 0.024 0.000 0.996 33 R CA -0.169 55.959 56.100 0.046 0.000 0.847 33 R CB 1.717 32.107 30.300 0.149 0.000 1.127 33 R HN 0.812 nan 8.270 nan 0.000 0.465 34 A N 2.467 125.264 122.820 -0.038 0.000 2.374 34 A HA 0.339 4.659 4.320 -0.000 0.000 0.317 34 A C -1.096 176.507 177.584 0.032 0.000 1.094 34 A CA -0.703 51.328 52.037 -0.009 0.000 0.765 34 A CB 1.852 20.834 19.000 -0.030 0.000 1.268 34 A HN 0.500 nan 8.150 nan 0.000 0.438 35 Q N 1.445 121.279 119.800 0.057 0.000 2.325 35 Q HA 0.559 4.899 4.340 -0.000 0.000 0.262 35 Q C -1.238 174.803 176.000 0.069 0.000 0.968 35 Q CA -0.429 55.427 55.803 0.089 0.000 0.877 35 Q CB 1.352 30.126 28.738 0.060 0.000 1.253 35 Q HN 1.062 nan 8.270 nan 0.000 0.448 36 V N 2.051 122.008 119.914 0.072 0.000 2.735 36 V HA 0.407 4.527 4.120 -0.000 0.000 0.310 36 V C 0.837 176.992 176.094 0.102 0.000 1.061 36 V CA -0.366 61.986 62.300 0.086 0.000 0.913 36 V CB 1.207 33.043 31.823 0.022 0.000 1.005 36 V HN 0.991 nan 8.190 nan 0.000 0.428 37 H N 2.143 121.224 119.070 0.018 0.000 2.428 37 H HA 0.318 4.874 4.556 -0.000 0.000 0.296 37 H C 0.840 176.179 175.328 0.017 0.000 1.062 37 H CA 0.855 56.914 56.048 0.019 0.000 1.350 37 H CB 0.179 29.950 29.762 0.016 0.000 1.403 37 H HN 0.963 nan 8.280 nan 0.000 0.533 38 S N -0.530 114.794 115.700 -0.627 0.000 2.537 38 S HA 0.272 4.742 4.470 -0.000 0.000 0.270 38 S C -0.020 174.420 174.600 -0.266 0.000 1.142 38 S CA -0.974 56.958 58.200 -0.447 0.000 0.870 38 S CB 1.447 64.307 63.200 -0.567 0.000 1.112 38 S HN 0.238 nan 8.310 nan 0.000 0.466 39 L N 1.062 122.196 121.223 -0.148 0.000 2.558 39 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 39 L C 0.800 177.624 176.870 -0.077 0.000 1.128 39 L CA 0.135 54.919 54.840 -0.093 0.000 0.868 39 L CB -0.417 41.604 42.059 -0.064 0.000 1.006 39 L HN 0.685 nan 8.230 nan 0.000 0.454 40 K N 0.967 121.312 120.400 -0.092 0.000 2.297 40 K HA 0.590 4.910 4.320 -0.000 0.000 0.286 40 K C 0.003 176.577 176.600 -0.045 0.000 1.053 40 K CA -0.112 56.141 56.287 -0.056 0.000 0.940 40 K CB 1.109 33.580 32.500 -0.049 0.000 1.019 40 K HN 0.007 nan 8.250 nan 0.000 0.475 41 G N 1.740 110.530 108.800 -0.017 0.000 2.307 41 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.348 41 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.348 41 G C -0.230 174.674 174.900 0.007 0.000 1.603 41 G CA -0.676 44.428 45.100 0.005 0.000 0.961 41 G HN 0.624 nan 8.290 nan 0.000 0.686 42 L N 1.192 122.425 121.223 0.017 0.000 1.956 42 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 42 L C 2.882 179.758 176.870 0.010 0.000 1.073 42 L CA 1.637 56.485 54.840 0.014 0.000 0.762 42 L CB -0.296 41.776 42.059 0.022 0.000 0.889 42 L HN 0.677 nan 8.230 nan 0.000 0.433 43 I N 0.415 120.996 120.570 0.018 0.000 2.151 43 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 43 I C 2.936 179.056 176.117 0.004 0.000 1.080 43 I CA 1.649 62.958 61.300 0.015 0.000 1.339 43 I CB -2.105 35.912 38.000 0.028 0.000 1.039 43 I HN 0.388 nan 8.210 nan 0.000 0.409 44 A N 0.900 123.723 122.820 0.004 0.000 1.869 44 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 44 A C 2.276 179.847 177.584 -0.023 0.000 1.203 44 A CA 2.336 54.365 52.037 -0.014 0.000 0.638 44 A CB -1.009 17.973 19.000 -0.030 0.000 0.831 44 A HN 0.532 nan 8.150 nan 0.000 0.450 45 E N -0.845 119.344 120.200 -0.020 0.000 2.153 45 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 45 E C 2.056 178.644 176.600 -0.020 0.000 0.988 45 E CA 1.103 57.490 56.400 -0.021 0.000 0.811 45 E CB -0.114 29.576 29.700 -0.016 0.000 0.746 45 E HN 0.825 nan 8.360 nan 0.000 0.466 46 E N 0.972 121.162 120.200 -0.015 0.000 2.017 46 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 46 E C 2.108 178.694 176.600 -0.023 0.000 0.997 46 E CA 0.865 57.255 56.400 -0.017 0.000 0.804 46 E CB -0.033 29.660 29.700 -0.012 0.000 0.757 46 E HN 0.214 nan 8.360 nan 0.000 0.448 47 L N 0.602 121.811 121.223 -0.024 0.000 2.042 47 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 47 L C 2.916 179.762 176.870 -0.041 0.000 1.076 47 L CA 1.600 56.422 54.840 -0.031 0.000 0.749 47 L CB -0.564 41.478 42.059 -0.028 0.000 0.893 47 L HN 0.299 nan 8.230 nan 0.000 0.432 48 Q N 0.209 119.983 119.800 -0.043 0.000 2.061 48 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 48 Q C 2.296 178.270 176.000 -0.043 0.000 0.984 48 Q CA 2.220 57.992 55.803 -0.052 0.000 0.846 48 Q CB -0.180 28.529 28.738 -0.048 0.000 0.902 48 Q HN 0.477 nan 8.270 nan 0.000 0.421 49 A N 0.583 123.383 122.820 -0.033 0.000 1.908 49 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 49 A C 0.947 178.515 177.584 -0.027 0.000 1.181 49 A CA 0.934 52.955 52.037 -0.028 0.000 0.627 49 A CB -0.922 18.064 19.000 -0.023 0.000 0.818 49 A HN 0.496 nan 8.150 nan 0.000 0.445 50 I N 0.695 121.247 120.570 -0.029 0.000 2.821 50 I HA -0.063 4.107 4.170 -0.000 0.000 0.294 50 I C -1.314 174.789 176.117 -0.023 0.000 1.210 50 I CA -0.987 60.297 61.300 -0.027 0.000 1.430 50 I CB 0.301 38.283 38.000 -0.029 0.000 1.356 50 I HN 0.122 nan 8.210 nan 0.000 0.563 51 P HA -0.187 nan 4.420 nan 0.000 0.213 51 P C 0.424 177.732 177.300 0.013 0.000 1.176 51 P CA 1.706 64.802 63.100 -0.007 0.000 0.919 51 P CB 0.046 31.741 31.700 -0.009 0.000 0.791 52 N N -1.328 117.385 118.700 0.022 0.000 2.362 52 N HA 0.127 4.867 4.740 -0.000 0.000 0.211 52 N C -0.815 174.749 175.510 0.089 0.000 1.170 52 N CA -0.264 52.845 53.050 0.099 0.000 0.828 52 N CB 0.048 38.574 38.487 0.065 0.000 1.034 52 N HN -0.044 nan 8.380 nan 0.000 0.475 53 V N 0.802 120.724 119.914 0.014 0.000 2.370 53 V HA 0.262 4.382 4.120 -0.000 0.000 0.283 53 V C 0.135 176.175 176.094 -0.090 0.000 1.023 53 V CA -0.373 61.911 62.300 -0.028 0.000 0.857 53 V CB 1.603 33.402 31.823 -0.040 0.000 0.985 53 V HN 0.047 nan 8.190 nan 0.000 0.443 54 T N 7.038 121.499 114.554 -0.155 0.000 2.770 54 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 54 T C -0.296 174.071 174.700 -0.554 0.000 0.988 54 T CA -0.243 61.663 62.100 -0.323 0.000 0.957 54 T CB 0.740 69.413 68.868 -0.324 0.000 0.930 54 T HN 0.326 nan 8.240 nan 0.000 0.443 55 L N 3.136 124.032 121.223 -0.545 0.000 2.360 55 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 55 L C -0.943 175.475 176.870 -0.752 0.000 1.057 55 L CA -0.889 53.645 54.840 -0.509 0.000 0.803 55 L CB 0.909 42.830 42.059 -0.231 0.000 1.207 55 L HN 0.528 nan 8.230 nan 0.000 0.445 56 F N 0.655 120.588 119.950 -0.029 0.000 2.553 56 F HA 0.331 4.858 4.527 -0.000 0.000 0.335 56 F C 0.033 175.820 175.800 -0.023 0.000 1.148 56 F CA -0.571 57.412 58.000 -0.029 0.000 0.963 56 F CB 1.515 40.490 39.000 -0.041 0.000 1.217 56 F HN 0.378 nan 8.300 nan 0.000 0.441 57 Q N 2.395 122.271 119.800 0.128 0.000 2.296 57 Q HA 0.679 5.019 4.340 -0.000 0.000 0.257 57 Q C -0.164 175.880 176.000 0.072 0.000 0.942 57 Q CA -0.281 55.560 55.803 0.064 0.000 0.939 57 Q CB 1.476 30.221 28.738 0.012 0.000 1.198 57 Q HN 1.003 nan 8.270 nan 0.000 0.429 58 G N 3.856 112.698 108.800 0.069 0.000 2.328 58 G HA2 0.241 4.200 3.960 -0.000 0.000 0.295 58 G HA3 0.241 4.200 3.960 -0.000 0.000 0.295 58 G C -3.206 171.736 174.900 0.070 0.000 1.413 58 G CA -0.809 44.327 45.100 0.060 0.000 0.817 58 G HN 0.476 nan 8.290 nan 0.000 0.546 59 P HA 0.423 nan 4.420 nan 0.000 0.284 59 P C 0.514 177.841 177.300 0.045 0.000 1.258 59 P CA -0.593 62.542 63.100 0.060 0.000 0.824 59 P CB 2.254 33.984 31.700 0.050 0.000 1.038 60 L N 0.659 121.908 121.223 0.044 0.000 2.249 60 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 60 L C 1.358 178.249 176.870 0.034 0.000 1.090 60 L CA 0.105 54.968 54.840 0.038 0.000 0.802 60 L CB -0.251 41.833 42.059 0.041 0.000 0.947 60 L HN 0.296 nan 8.230 nan 0.000 0.453 61 L N 1.622 122.863 121.223 0.030 0.000 2.562 61 L HA -0.001 4.339 4.340 -0.000 0.000 0.271 61 L C 0.615 177.497 176.870 0.020 0.000 1.167 61 L CA 0.781 55.635 54.840 0.024 0.000 0.917 61 L CB -0.749 41.323 42.059 0.021 0.000 1.187 61 L HN 0.323 nan 8.230 nan 0.000 0.482 62 N N 2.107 120.818 118.700 0.017 0.000 2.741 62 N HA -0.280 4.460 4.740 -0.000 0.000 0.251 62 N C -0.361 175.158 175.510 0.015 0.000 1.112 62 N CA 0.891 53.949 53.050 0.014 0.000 0.750 62 N CB -1.026 37.468 38.487 0.012 0.000 1.119 62 N HN 0.713 nan 8.380 nan 0.000 0.561 63 N N 0.484 119.196 118.700 0.019 0.000 2.904 63 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 63 N C 0.859 176.379 175.510 0.016 0.000 1.363 63 N CA -0.388 52.671 53.050 0.015 0.000 0.856 63 N CB 0.756 39.252 38.487 0.015 0.000 1.166 63 N HN 0.140 nan 8.380 nan 0.000 0.499 64 V N 0.494 120.419 119.914 0.019 0.000 2.515 64 V HA 0.145 4.265 4.120 -0.000 0.000 0.250 64 V C -1.017 175.085 176.094 0.014 0.000 1.058 64 V CA 0.786 63.104 62.300 0.030 0.000 1.064 64 V CB -1.428 30.413 31.823 0.030 0.000 0.675 64 V HN 0.297 nan 8.190 nan 0.000 0.461 65 P HA -0.155 nan 4.420 nan 0.000 0.216 65 P C 2.059 179.321 177.300 -0.064 0.000 1.153 65 P CA 1.589 64.673 63.100 -0.027 0.000 0.858 65 P CB -0.154 31.530 31.700 -0.026 0.000 0.789 66 L N -1.113 120.071 121.223 -0.065 0.000 1.994 66 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 66 L C 2.284 179.072 176.870 -0.137 0.000 1.071 66 L CA 2.005 56.774 54.840 -0.119 0.000 0.745 66 L CB -1.478 40.545 42.059 -0.061 0.000 0.892 66 L HN -0.107 nan 8.230 nan 0.000 0.431 67 M N -0.625 118.946 119.600 -0.048 0.000 2.106 67 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 67 M C 1.864 178.203 176.300 0.065 0.000 1.068 67 M CA 1.966 57.266 55.300 0.000 0.000 1.100 67 M CB -0.817 31.869 32.600 0.144 0.000 1.351 67 M HN 0.296 nan 8.290 nan 0.000 0.404 68 D N -0.027 120.412 120.400 0.065 0.000 2.097 68 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 68 D C 1.995 178.292 176.300 -0.005 0.000 0.989 68 D CA 1.705 55.756 54.000 0.085 0.000 0.827 68 D CB -0.536 40.282 40.800 0.030 0.000 0.966 68 D HN 0.337 nan 8.370 nan 0.000 0.456 69 T N 1.673 116.139 114.554 -0.147 0.000 2.652 69 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 69 T C 1.967 176.473 174.700 -0.323 0.000 1.039 69 T CA 0.637 62.561 62.100 -0.294 0.000 1.153 69 T CB -0.486 68.054 68.868 -0.547 0.000 0.863 69 T HN 0.018 nan 8.240 nan 0.000 0.428 70 L N 0.576 121.570 121.223 -0.382 0.000 2.051 70 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 70 L C 1.631 178.331 176.870 -0.284 0.000 1.076 70 L CA 1.845 56.483 54.840 -0.336 0.000 0.758 70 L CB -0.796 40.982 42.059 -0.468 0.000 0.890 70 L HN 0.229 nan 8.230 nan 0.000 0.433 71 F N -0.262 119.683 119.950 -0.009 0.000 2.797 71 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 71 F C 1.113 176.901 175.800 -0.020 0.000 1.130 71 F CA -0.438 57.566 58.000 0.008 0.000 1.387 71 F CB -0.607 38.415 39.000 0.036 0.000 1.107 71 F HN 0.081 nan 8.300 nan 0.000 0.577 72 E N 0.426 120.684 120.200 0.096 0.000 2.406 72 E HA 0.249 4.599 4.350 -0.000 0.000 0.258 72 E C 1.285 177.894 176.600 0.015 0.000 1.043 72 E CA 0.606 57.034 56.400 0.045 0.000 0.929 72 E CB 0.068 29.768 29.700 0.001 0.000 0.969 72 E HN 0.420 nan 8.360 nan 0.000 0.462 73 G N 2.555 111.353 108.800 -0.003 0.000 2.153 73 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 73 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 73 G C 0.243 174.983 174.900 -0.266 0.000 0.994 73 G CA 0.116 45.171 45.100 -0.076 0.000 0.698 73 G HN 0.721 nan 8.290 nan 0.000 0.521 74 A N -0.281 122.438 122.820 -0.168 0.000 2.310 74 A HA 0.759 5.079 4.320 -0.000 0.000 0.299 74 A C 0.892 178.322 177.584 -0.256 0.000 1.147 74 A CA 0.047 51.948 52.037 -0.227 0.000 0.818 74 A CB 0.471 19.506 19.000 0.059 0.000 1.096 74 A HN 0.451 nan 8.150 nan 0.000 0.495 75 H N 1.678 120.795 119.070 0.077 0.000 2.855 75 H HA 0.337 4.893 4.556 -0.000 0.000 0.259 75 H C -0.215 175.136 175.328 0.038 0.000 0.972 75 H CA 0.391 56.475 56.048 0.060 0.000 1.213 75 H CB 0.189 29.975 29.762 0.040 0.000 1.451 75 H HN 0.485 nan 8.280 nan 0.000 0.484 76 L N 0.101 121.345 121.223 0.035 0.000 2.327 76 L HA 0.800 5.140 4.340 -0.000 0.000 0.258 76 L C -0.687 176.159 176.870 -0.039 0.000 1.024 76 L CA -1.305 53.455 54.840 -0.135 0.000 0.825 76 L CB 2.566 44.213 42.059 -0.686 0.000 1.386 76 L HN -0.001 nan 8.230 nan 0.000 0.417 77 A N 1.118 123.957 122.820 0.031 0.000 2.513 77 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 77 A C -1.920 175.774 177.584 0.185 0.000 1.052 77 A CA -0.302 51.800 52.037 0.108 0.000 0.714 77 A CB 1.303 20.409 19.000 0.176 0.000 1.279 77 A HN 0.590 nan 8.150 nan 0.000 0.397 78 F N 4.620 124.590 119.950 0.032 0.000 2.382 78 F HA 0.668 5.195 4.527 -0.000 0.000 0.361 78 F C -1.115 174.627 175.800 -0.096 0.000 1.109 78 F CA -0.861 57.130 58.000 -0.016 0.000 1.031 78 F CB 0.708 39.733 39.000 0.042 0.000 1.234 78 F HN 0.383 nan 8.300 nan 0.000 0.445 79 I N 5.363 125.442 120.570 -0.818 0.000 2.330 79 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 79 I C -0.830 174.753 176.117 -0.890 0.000 1.001 79 I CA -0.566 60.363 61.300 -0.619 0.000 1.193 79 I CB 1.197 39.085 38.000 -0.186 0.000 1.345 79 I HN 0.636 nan 8.210 nan 0.000 0.461 80 N N 4.481 122.751 118.700 -0.717 0.000 2.640 80 N HA 0.181 4.921 4.740 -0.000 0.000 0.262 80 N C -0.304 175.063 175.510 -0.239 0.000 1.174 80 N CA -0.385 52.331 53.050 -0.558 0.000 0.791 80 N CB 1.011 39.211 38.487 -0.478 0.000 1.279 80 N HN 0.665 nan 8.380 nan 0.000 0.535 81 T N -0.331 114.132 114.554 -0.151 0.000 2.816 81 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 81 T C 0.204 174.894 174.700 -0.017 0.000 0.993 81 T CA -0.220 61.859 62.100 -0.034 0.000 0.994 81 T CB 1.334 70.231 68.868 0.049 0.000 1.025 81 T HN 0.304 nan 8.240 nan 0.000 0.529 82 T N -0.966 113.586 114.554 -0.003 0.000 2.901 82 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 82 T C 1.349 176.050 174.700 0.002 0.000 1.084 82 T CA -0.092 62.006 62.100 -0.003 0.000 1.008 82 T CB 1.424 70.273 68.868 -0.032 0.000 1.170 82 T HN 0.872 nan 8.240 nan 0.000 0.509 83 S N 1.812 117.512 115.700 0.001 0.000 2.436 83 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 83 S C 1.664 176.253 174.600 -0.018 0.000 1.014 83 S CA 0.670 58.872 58.200 0.004 0.000 0.950 83 S CB -0.486 62.720 63.200 0.010 0.000 0.784 83 S HN 0.805 nan 8.310 nan 0.000 0.504 84 Q N 1.360 121.131 119.800 -0.049 0.000 2.297 84 Q HA -0.002 4.338 4.340 -0.000 0.000 0.208 84 Q C 2.329 178.295 176.000 -0.056 0.000 0.981 84 Q CA 1.344 57.109 55.803 -0.065 0.000 0.876 84 Q CB -0.565 28.108 28.738 -0.108 0.000 0.921 84 Q HN 0.803 nan 8.270 nan 0.000 0.446 85 A N 0.643 123.436 122.820 -0.046 0.000 1.970 85 A HA 0.353 4.673 4.320 -0.000 0.000 0.216 85 A C 1.094 178.677 177.584 -0.002 0.000 1.170 85 A CA 1.158 53.178 52.037 -0.028 0.000 0.645 85 A CB -0.007 18.983 19.000 -0.018 0.000 0.816 85 A HN 0.444 nan 8.150 nan 0.000 0.447 86 G N -1.016 107.786 108.800 0.004 0.000 2.359 86 G HA2 0.221 4.181 3.960 -0.000 0.000 0.303 86 G HA3 0.221 4.181 3.960 -0.000 0.000 0.303 86 G C -1.286 173.626 174.900 0.020 0.000 1.293 86 G CA -0.229 44.878 45.100 0.013 0.000 0.964 86 G HN 0.315 nan 8.290 nan 0.000 0.531 87 D N 0.484 120.896 120.400 0.020 0.000 2.950 87 D HA 0.010 4.650 4.640 -0.000 0.000 0.265 87 D C 1.556 177.874 176.300 0.030 0.000 1.405 87 D CA 0.849 54.863 54.000 0.023 0.000 0.998 87 D CB 0.170 40.978 40.800 0.014 0.000 1.154 87 D HN 0.496 nan 8.370 nan 0.000 0.586 88 E N 2.811 123.039 120.200 0.046 0.000 2.204 88 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 88 E C 1.806 178.442 176.600 0.059 0.000 0.990 88 E CA 0.651 57.092 56.400 0.068 0.000 0.821 88 E CB 0.206 29.965 29.700 0.099 0.000 0.750 88 E HN 0.675 nan 8.360 nan 0.000 0.477 89 I N 0.671 121.259 120.570 0.031 0.000 2.333 89 I HA -0.159 4.010 4.170 -0.000 0.000 0.246 89 I C 2.520 178.597 176.117 -0.067 0.000 1.106 89 I CA 0.576 61.867 61.300 -0.015 0.000 1.411 89 I CB -0.224 37.770 38.000 -0.009 0.000 1.082 89 I HN 0.053 nan 8.210 nan 0.000 0.420 90 A N 1.303 124.098 122.820 -0.041 0.000 1.902 90 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 90 A C 2.277 179.834 177.584 -0.045 0.000 1.181 90 A CA 1.412 53.417 52.037 -0.054 0.000 0.623 90 A CB -0.696 18.289 19.000 -0.024 0.000 0.818 90 A HN 0.336 nan 8.150 nan 0.000 0.443 91 I N -0.460 120.107 120.570 -0.005 0.000 2.163 91 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 91 I C 2.786 178.926 176.117 0.038 0.000 1.081 91 I CA 1.125 62.441 61.300 0.027 0.000 1.353 91 I CB -0.844 37.185 38.000 0.050 0.000 1.054 91 I HN 0.385 nan 8.210 nan 0.000 0.407 92 G N 1.083 109.907 108.800 0.040 0.000 2.469 92 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 92 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 92 G C 1.748 176.605 174.900 -0.072 0.000 1.150 92 G CA 0.870 45.999 45.100 0.049 0.000 0.763 92 G HN 0.341 nan 8.290 nan 0.000 0.561 93 K N 0.012 120.269 120.400 -0.238 0.000 2.062 93 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 93 K C 2.164 178.625 176.600 -0.233 0.000 1.051 93 K CA 1.114 57.085 56.287 -0.526 0.000 0.941 93 K CB -0.114 31.935 32.500 -0.751 0.000 0.719 93 K HN 0.106 nan 8.250 nan 0.000 0.440 94 D N 1.225 121.566 120.400 -0.098 0.000 2.117 94 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 94 D C 1.937 178.292 176.300 0.093 0.000 0.987 94 D CA 0.971 54.972 54.000 0.001 0.000 0.829 94 D CB -0.138 40.674 40.800 0.020 0.000 0.961 94 D HN 0.095 nan 8.370 nan 0.000 0.460 95 L N 0.518 121.835 121.223 0.157 0.000 2.017 95 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 95 L C 2.545 179.551 176.870 0.227 0.000 1.073 95 L CA 1.188 56.237 54.840 0.348 0.000 0.745 95 L CB -0.466 41.844 42.059 0.419 0.000 0.894 95 L HN -0.023 nan 8.230 nan 0.000 0.432 96 A N -0.171 122.716 122.820 0.111 0.000 1.940 96 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 96 A C 1.910 179.431 177.584 -0.104 0.000 1.176 96 A CA 2.068 54.051 52.037 -0.091 0.000 0.631 96 A CB -0.507 18.518 19.000 0.041 0.000 0.814 96 A HN 0.369 nan 8.150 nan 0.000 0.446 97 D N -0.030 120.380 120.400 0.017 0.000 2.117 97 D HA -0.005 4.635 4.640 -0.000 0.000 0.198 97 D C 2.293 178.559 176.300 -0.057 0.000 0.982 97 D CA 1.452 55.459 54.000 0.011 0.000 0.828 97 D CB -0.497 40.334 40.800 0.053 0.000 0.967 97 D HN 0.405 nan 8.370 nan 0.000 0.464 98 A N 1.257 124.063 122.820 -0.023 0.000 1.865 98 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 98 A C 2.342 179.733 177.584 -0.322 0.000 1.191 98 A CA 2.565 54.606 52.037 0.006 0.000 0.623 98 A CB -0.912 18.308 19.000 0.367 0.000 0.826 98 A HN 0.238 nan 8.150 nan 0.000 0.444 99 A N -0.455 121.844 122.820 -0.868 0.000 1.908 99 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 99 A C 2.153 179.475 177.584 -0.436 0.000 1.181 99 A CA 2.188 53.572 52.037 -1.089 0.000 0.627 99 A CB -0.490 17.932 19.000 -0.964 0.000 0.818 99 A HN 0.575 nan 8.150 nan 0.000 0.445 100 K N -0.630 119.585 120.400 -0.308 0.000 2.057 100 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 100 K C 2.329 178.859 176.600 -0.117 0.000 1.049 100 K CA 1.294 57.473 56.287 -0.181 0.000 0.931 100 K CB -0.174 32.239 32.500 -0.145 0.000 0.714 100 K HN 0.419 nan 8.250 nan 0.000 0.440 101 R N -0.124 120.316 120.500 -0.100 0.000 2.105 101 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 101 R C 2.322 178.602 176.300 -0.034 0.000 1.135 101 R CA 1.267 57.338 56.100 -0.048 0.000 0.967 101 R CB -0.352 29.936 30.300 -0.021 0.000 0.861 101 R HN 0.253 nan 8.270 nan 0.000 0.442 102 A N 0.049 122.839 122.820 -0.049 0.000 1.978 102 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 102 A C 1.878 179.462 177.584 -0.000 0.000 1.170 102 A CA 1.651 53.688 52.037 -0.001 0.000 0.636 102 A CB -0.776 18.239 19.000 0.026 0.000 0.810 102 A HN 0.524 nan 8.150 nan 0.000 0.448 103 G N -2.055 106.729 108.800 -0.026 0.000 2.196 103 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.268 103 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.268 103 G C 0.969 175.884 174.900 0.025 0.000 0.975 103 G CA 1.890 46.986 45.100 -0.007 0.000 0.648 103 G HN 1.399 nan 8.290 nan 0.000 0.538 104 T N -1.739 112.841 114.554 0.044 0.000 3.040 104 T HA 0.498 4.848 4.350 -0.000 0.000 0.250 104 T C 0.979 175.755 174.700 0.127 0.000 1.058 104 T CA -0.082 62.074 62.100 0.095 0.000 0.988 104 T CB 0.588 69.516 68.868 0.100 0.000 0.993 104 T HN 0.238 nan 8.240 nan 0.000 0.519 105 I N 3.078 123.705 120.570 0.094 0.000 2.505 105 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 105 I C 1.152 177.358 176.117 0.149 0.000 1.104 105 I CA 0.314 61.697 61.300 0.139 0.000 1.387 105 I CB 0.506 38.580 38.000 0.123 0.000 1.404 105 I HN 0.348 nan 8.210 nan 0.000 0.528 106 Q N 4.213 124.126 119.800 0.189 0.000 2.373 106 Q HA 0.122 4.461 4.340 -0.000 0.000 0.210 106 Q C 0.182 176.323 176.000 0.236 0.000 0.913 106 Q CA 0.612 56.516 55.803 0.168 0.000 0.911 106 Q CB 0.607 29.435 28.738 0.150 0.000 1.040 106 Q HN 0.629 nan 8.270 nan 0.000 0.521 107 H N -0.687 118.510 119.070 0.212 0.000 3.181 107 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 107 H C -2.061 173.505 175.328 0.396 0.000 0.988 107 H CA -0.782 55.450 56.048 0.305 0.000 1.449 107 H CB 1.025 31.032 29.762 0.409 0.000 1.749 107 H HN 0.048 nan 8.280 nan 0.000 0.501 108 Y N 6.955 127.480 120.300 0.375 0.000 2.478 108 Y HA 0.364 4.914 4.550 -0.000 0.000 0.329 108 Y C -1.044 174.925 175.900 0.115 0.000 0.967 108 Y CA -0.691 57.547 58.100 0.230 0.000 1.255 108 Y CB 0.264 38.801 38.460 0.129 0.000 1.103 108 Y HN 0.503 nan 8.280 nan 0.000 0.497 109 I N 7.293 127.851 120.570 -0.020 0.000 2.315 109 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 109 I C -1.015 175.026 176.117 -0.127 0.000 1.006 109 I CA -0.730 60.499 61.300 -0.118 0.000 1.265 109 I CB 0.650 38.512 38.000 -0.230 0.000 1.387 109 I HN 0.548 nan 8.210 nan 0.000 0.475 110 Y N 6.048 126.262 120.300 -0.144 0.000 2.352 110 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 110 Y C 0.205 176.141 175.900 0.060 0.000 0.992 110 Y CA -0.489 57.600 58.100 -0.017 0.000 1.100 110 Y CB 1.764 40.440 38.460 0.359 0.000 1.192 110 Y HN 0.486 nan 8.280 nan 0.000 0.458 111 S N 4.711 119.958 115.700 -0.755 0.000 2.422 111 S HA 0.361 4.831 4.470 -0.000 0.000 0.283 111 S C -0.297 173.952 174.600 -0.586 0.000 1.163 111 S CA -0.219 57.708 58.200 -0.455 0.000 1.054 111 S CB -0.118 62.882 63.200 -0.334 0.000 0.967 111 S HN 0.748 nan 8.310 nan 0.000 0.499 112 S N 4.494 120.016 115.700 -0.296 0.000 2.747 112 S HA 0.847 5.317 4.470 -0.000 0.000 0.300 112 S C -0.911 173.365 174.600 -0.539 0.000 1.121 112 S CA -0.720 57.323 58.200 -0.262 0.000 0.995 112 S CB 0.642 63.731 63.200 -0.185 0.000 1.113 112 S HN 0.722 nan 8.310 nan 0.000 0.547 113 M N 2.409 121.857 119.600 -0.253 0.000 2.520 113 M HA 0.470 4.950 4.480 -0.000 0.000 0.283 113 M C -2.763 173.702 176.300 0.275 0.000 1.237 113 M CA -2.140 53.111 55.300 -0.082 0.000 0.885 113 M CB 1.946 34.509 32.600 -0.060 0.000 1.727 113 M HN 0.462 nan 8.290 nan 0.000 0.468 114 P HA 0.182 nan 4.420 nan 0.000 0.274 114 P C -0.954 176.595 177.300 0.415 0.000 1.237 114 P CA -0.008 63.311 63.100 0.365 0.000 0.793 114 P CB 0.768 32.555 31.700 0.145 0.000 0.977 115 D N 0.199 120.785 120.400 0.310 0.000 2.462 115 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 115 D C 0.774 177.294 176.300 0.366 0.000 1.117 115 D CA -0.511 53.676 54.000 0.311 0.000 0.900 115 D CB -0.163 40.707 40.800 0.117 0.000 1.039 115 D HN 0.198 nan 8.370 nan 0.000 0.516 116 H N 0.861 120.151 119.070 0.367 0.000 2.466 116 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 116 H C 2.144 177.706 175.328 0.389 0.000 1.113 116 H CA 1.853 58.199 56.048 0.497 0.000 1.273 116 H CB 0.043 30.021 29.762 0.361 0.000 1.371 116 H HN 0.437 nan 8.280 nan 0.000 0.528 117 S N 0.185 116.031 115.700 0.245 0.000 2.419 117 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 117 S C 1.806 176.305 174.600 -0.169 0.000 1.016 117 S CA 0.931 59.148 58.200 0.029 0.000 0.974 117 S CB -0.440 62.765 63.200 0.008 0.000 0.786 117 S HN 0.418 nan 8.310 nan 0.000 0.492 118 L N -0.743 120.295 121.223 -0.307 0.000 2.599 118 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 118 L C 0.930 177.241 176.870 -0.933 0.000 1.141 118 L CA 0.530 54.968 54.840 -0.670 0.000 0.877 118 L CB -0.407 41.087 42.059 -0.942 0.000 1.009 118 L HN 0.350 nan 8.230 nan 0.000 0.447 119 Y N -0.970 119.189 120.300 -0.235 0.000 2.563 119 Y HA 0.512 5.062 4.550 -0.000 0.000 0.250 119 Y C 1.073 176.555 175.900 -0.696 0.000 1.126 119 Y CA -0.287 57.646 58.100 -0.277 0.000 1.231 119 Y CB 0.992 39.433 38.460 -0.031 0.000 1.288 119 Y HN -0.005 nan 8.280 nan 0.000 0.537 120 G N 0.146 108.352 108.800 -0.990 0.000 2.430 120 G HA2 0.246 4.206 3.960 -0.000 0.000 0.300 120 G HA3 0.246 4.206 3.960 -0.000 0.000 0.300 120 G C -2.778 171.383 174.900 -1.231 0.000 1.330 120 G CA -0.981 43.189 45.100 -1.549 0.000 0.813 120 G HN -0.321 nan 8.290 nan 0.000 0.487 121 P HA 0.194 nan 4.420 nan 0.000 0.246 121 P C -0.686 176.333 177.300 -0.468 0.000 1.686 121 P CA 0.004 62.775 63.100 -0.549 0.000 0.867 121 P CB -0.181 31.343 31.700 -0.292 0.000 1.733 122 W N 1.307 122.461 121.300 -0.244 0.000 2.578 122 W HA 0.467 5.127 4.660 -0.000 0.000 0.364 122 W C -2.112 174.324 176.519 -0.138 0.000 1.144 122 W CA -2.721 54.441 57.345 -0.306 0.000 1.242 122 W CB -0.506 28.820 29.460 -0.224 0.000 1.382 122 W HN -0.084 nan 8.180 nan 0.000 0.625 123 P HA 0.385 nan 4.420 nan 0.000 0.282 123 P C -0.874 176.490 177.300 0.108 0.000 1.259 123 P CA -0.403 62.742 63.100 0.075 0.000 0.826 123 P CB 1.297 33.017 31.700 0.033 0.000 1.064 124 A N 2.464 125.336 122.820 0.088 0.000 2.410 124 A HA 0.251 4.571 4.320 -0.000 0.000 0.292 124 A C 0.410 178.035 177.584 0.068 0.000 1.232 124 A CA -0.424 51.689 52.037 0.126 0.000 0.893 124 A CB -0.802 18.262 19.000 0.106 0.000 1.131 124 A HN 0.369 nan 8.150 nan 0.000 0.530 125 V N 7.053 126.993 119.914 0.043 0.000 2.452 125 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 125 V C -0.664 175.391 176.094 -0.065 0.000 0.995 125 V CA -0.192 62.023 62.300 -0.143 0.000 1.116 125 V CB 0.520 32.100 31.823 -0.404 0.000 0.954 125 V HN 0.899 nan 8.190 nan 0.000 0.473 126 P HA -0.213 nan 4.420 nan 0.000 0.219 126 P C 1.035 178.344 177.300 0.015 0.000 1.145 126 P CA 1.705 64.795 63.100 -0.017 0.000 0.813 126 P CB 0.231 31.913 31.700 -0.031 0.000 0.771 127 M N -4.315 115.255 119.600 -0.049 0.000 2.333 127 M HA 0.135 4.615 4.480 -0.000 0.000 0.257 127 M C 1.057 177.579 176.300 0.370 0.000 1.078 127 M CA 0.198 55.545 55.300 0.079 0.000 1.005 127 M CB 0.169 32.775 32.600 0.011 0.000 1.444 127 M HN -0.040 nan 8.290 nan 0.000 0.496 128 W N 0.219 121.580 121.300 0.101 0.000 3.797 128 W HA 0.426 5.086 4.660 -0.000 0.000 0.217 128 W C 2.483 179.107 176.519 0.176 0.000 0.934 128 W CA 0.412 57.836 57.345 0.131 0.000 2.464 128 W CB -1.518 28.028 29.460 0.142 0.000 1.165 128 W HN 0.105 nan 8.180 nan 0.000 0.677 129 A N 1.776 124.869 122.820 0.455 0.000 1.923 129 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 129 A C -0.099 177.673 177.584 0.313 0.000 1.258 129 A CA 3.131 55.379 52.037 0.351 0.000 0.670 129 A CB -2.214 16.941 19.000 0.258 0.000 0.834 129 A HN 0.211 nan 8.150 nan 0.000 0.470 130 P HA -0.177 nan 4.420 nan 0.000 0.216 130 P C 1.159 178.588 177.300 0.215 0.000 1.150 130 P CA 1.726 64.943 63.100 0.195 0.000 0.843 130 P CB -0.114 31.676 31.700 0.150 0.000 0.787 131 K N -1.460 119.100 120.400 0.268 0.000 2.063 131 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 131 K C 2.009 178.767 176.600 0.264 0.000 1.048 131 K CA 1.387 57.861 56.287 0.312 0.000 0.928 131 K CB -0.911 31.774 32.500 0.309 0.000 0.713 131 K HN 0.106 nan 8.250 nan 0.000 0.442 132 F N 2.494 122.534 119.950 0.150 0.000 2.120 132 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 132 F C 2.132 177.947 175.800 0.025 0.000 1.095 132 F CA 1.765 59.825 58.000 0.099 0.000 1.249 132 F CB -0.547 38.547 39.000 0.157 0.000 0.995 132 F HN -0.043 nan 8.300 nan 0.000 0.480 133 T N -0.192 114.406 114.554 0.073 0.000 2.788 133 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 133 T C 2.146 176.765 174.700 -0.135 0.000 1.044 133 T CA 1.583 63.666 62.100 -0.029 0.000 1.139 133 T CB -0.613 68.298 68.868 0.071 0.000 0.867 133 T HN 0.153 nan 8.240 nan 0.000 0.454 134 V N 1.285 121.112 119.914 -0.145 0.000 2.515 134 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 134 V C 2.474 178.333 176.094 -0.392 0.000 1.058 134 V CA 1.645 63.792 62.300 -0.254 0.000 1.064 134 V CB -0.559 31.061 31.823 -0.337 0.000 0.675 134 V HN 0.559 nan 8.190 nan 0.000 0.461 135 E N 0.983 120.879 120.200 -0.508 0.000 2.038 135 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 135 E C 1.998 178.251 176.600 -0.578 0.000 1.000 135 E CA 2.040 58.008 56.400 -0.720 0.000 0.803 135 E CB -0.253 28.883 29.700 -0.940 0.000 0.750 135 E HN 0.744 nan 8.360 nan 0.000 0.448 136 N N -1.053 117.316 118.700 -0.552 0.000 2.205 136 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 136 N C 1.695 177.100 175.510 -0.174 0.000 1.015 136 N CA 0.999 53.830 53.050 -0.365 0.000 0.862 136 N CB -0.182 38.088 38.487 -0.361 0.000 0.986 136 N HN 0.251 nan 8.380 nan 0.000 0.429 137 Y N 1.414 121.577 120.300 -0.228 0.000 2.263 137 Y HA -0.138 4.412 4.550 -0.000 0.000 0.292 137 Y C 2.124 177.947 175.900 -0.129 0.000 1.130 137 Y CA 0.890 58.898 58.100 -0.155 0.000 1.179 137 Y CB -0.251 38.119 38.460 -0.149 0.000 0.998 137 Y HN -0.187 nan 8.280 nan 0.000 0.532 138 V N 0.893 120.827 119.914 0.033 0.000 2.255 138 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 138 V C 2.365 178.451 176.094 -0.014 0.000 1.051 138 V CA 2.475 64.793 62.300 0.030 0.000 1.018 138 V CB -0.616 31.380 31.823 0.289 0.000 0.641 138 V HN 0.356 nan 8.190 nan 0.000 0.445 139 R N -0.477 120.061 120.500 0.063 0.000 2.127 139 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 139 R C 2.413 178.662 176.300 -0.085 0.000 1.134 139 R CA 1.729 57.852 56.100 0.040 0.000 0.975 139 R CB -0.372 29.946 30.300 0.030 0.000 0.865 139 R HN 0.619 nan 8.270 nan 0.000 0.447 140 Q N 0.989 120.678 119.800 -0.185 0.000 2.084 140 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 140 Q C 1.838 177.671 176.000 -0.279 0.000 0.978 140 Q CA 1.224 56.878 55.803 -0.250 0.000 0.844 140 Q CB 0.048 28.568 28.738 -0.362 0.000 0.898 140 Q HN 0.378 nan 8.270 nan 0.000 0.426 141 L N -0.440 120.569 121.223 -0.358 0.000 2.622 141 L HA 0.059 4.399 4.340 -0.000 0.000 0.233 141 L C 1.270 178.037 176.870 -0.172 0.000 1.156 141 L CA 0.529 55.196 54.840 -0.288 0.000 0.866 141 L CB -0.357 41.518 42.059 -0.306 0.000 0.980 141 L HN 0.555 nan 8.230 nan 0.000 0.448 142 G N 0.814 109.536 108.800 -0.130 0.000 2.160 142 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 142 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 142 G C 0.209 175.072 174.900 -0.062 0.000 1.008 142 G CA -0.139 44.916 45.100 -0.075 0.000 0.724 142 G HN 0.272 nan 8.290 nan 0.000 0.514 143 L N 2.195 123.365 121.223 -0.089 0.000 2.418 143 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 143 L C -1.047 175.825 176.870 0.004 0.000 1.135 143 L CA -1.587 53.201 54.840 -0.087 0.000 0.870 143 L CB 0.628 42.546 42.059 -0.236 0.000 1.154 143 L HN 0.007 nan 8.230 nan 0.000 0.462 144 P HA -0.026 nan 4.420 nan 0.000 0.252 144 P C -0.763 176.642 177.300 0.175 0.000 1.183 144 P CA 0.172 63.322 63.100 0.082 0.000 0.973 144 P CB 0.145 31.884 31.700 0.065 0.000 0.990 145 S N 2.343 118.123 115.700 0.134 0.000 2.704 145 S HA 0.831 5.301 4.470 -0.000 0.000 0.296 145 S C -0.547 174.060 174.600 0.011 0.000 1.138 145 S CA -0.614 57.639 58.200 0.088 0.000 0.875 145 S CB 1.868 64.978 63.200 -0.150 0.000 1.151 145 S HN 0.262 nan 8.310 nan 0.000 0.500 146 T N 1.244 115.675 114.554 -0.205 0.000 2.956 146 T HA 0.580 4.930 4.350 -0.000 0.000 0.312 146 T C -1.866 172.605 174.700 -0.381 0.000 1.151 146 T CA -0.363 61.677 62.100 -0.100 0.000 1.024 146 T CB 0.696 69.647 68.868 0.138 0.000 1.140 146 T HN 0.495 nan 8.240 nan 0.000 0.473 147 F N 2.269 122.381 119.950 0.271 0.000 2.427 147 F HA 0.535 5.062 4.527 -0.000 0.000 0.348 147 F C 0.337 176.311 175.800 0.290 0.000 1.125 147 F CA -1.129 57.043 58.000 0.287 0.000 0.989 147 F CB 1.347 40.574 39.000 0.378 0.000 1.165 147 F HN 0.328 nan 8.300 nan 0.000 0.442 148 V N 0.771 120.851 119.914 0.276 0.000 2.439 148 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 148 V C -1.063 175.110 176.094 0.132 0.000 1.039 148 V CA -0.962 61.456 62.300 0.198 0.000 0.913 148 V CB 0.829 32.680 31.823 0.046 0.000 0.983 148 V HN 0.646 nan 8.190 nan 0.000 0.460 149 Y N 3.104 123.364 120.300 -0.066 0.000 2.417 149 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 149 Y C 0.810 176.665 175.900 -0.075 0.000 0.961 149 Y CA -0.514 57.508 58.100 -0.131 0.000 1.215 149 Y CB 1.535 39.690 38.460 -0.508 0.000 1.120 149 Y HN 0.978 nan 8.280 nan 0.000 0.499 150 A N 2.824 125.749 122.820 0.175 0.000 2.401 150 A HA 0.576 4.896 4.320 -0.000 0.000 0.259 150 A C 0.829 178.621 177.584 0.347 0.000 1.103 150 A CA 0.191 52.365 52.037 0.228 0.000 0.789 150 A CB 0.064 19.211 19.000 0.245 0.000 1.035 150 A HN 0.860 nan 8.150 nan 0.000 0.491 151 G N 0.447 109.368 108.800 0.202 0.000 2.516 151 G HA2 0.467 4.427 3.960 -0.000 0.000 0.276 151 G HA3 0.467 4.427 3.960 -0.000 0.000 0.276 151 G C -0.026 174.712 174.900 -0.270 0.000 1.390 151 G CA -0.828 44.205 45.100 -0.112 0.000 1.050 151 G HN 0.749 nan 8.290 nan 0.000 0.519 152 I N 0.454 120.602 120.570 -0.704 0.000 2.371 152 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 152 I C -0.469 175.507 176.117 -0.235 0.000 1.028 152 I CA -0.664 60.224 61.300 -0.686 0.000 1.345 152 I CB 0.688 37.892 38.000 -1.326 0.000 1.407 152 I HN 0.198 nan 8.210 nan 0.000 0.501 153 Y N 5.792 125.908 120.300 -0.306 0.000 2.721 153 Y HA -0.039 4.511 4.550 -0.000 0.000 0.329 153 Y C 1.555 177.362 175.900 -0.155 0.000 1.211 153 Y CA -0.248 57.739 58.100 -0.189 0.000 1.512 153 Y CB -0.332 38.018 38.460 -0.184 0.000 1.249 153 Y HN 0.547 nan 8.280 nan 0.000 0.549 154 N N 2.355 121.079 118.700 0.040 0.000 2.205 154 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 154 N C 1.093 176.365 175.510 -0.396 0.000 1.015 154 N CA 1.313 54.266 53.050 -0.163 0.000 0.862 154 N CB -0.156 38.011 38.487 -0.534 0.000 0.986 154 N HN 0.670 nan 8.380 nan 0.000 0.429 155 N N 0.168 118.653 118.700 -0.360 0.000 2.322 155 N HA 0.027 4.767 4.740 -0.000 0.000 0.216 155 N C 0.247 175.836 175.510 0.132 0.000 1.144 155 N CA -0.011 52.998 53.050 -0.068 0.000 0.830 155 N CB -0.159 38.339 38.487 0.019 0.000 1.034 155 N HN 0.049 nan 8.380 nan 0.000 0.484 156 N N 0.401 119.069 118.700 -0.053 0.000 2.409 156 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 156 N C -0.342 175.200 175.510 0.053 0.000 1.032 156 N CA 0.274 53.243 53.050 -0.136 0.000 0.898 156 N CB -0.147 37.899 38.487 -0.735 0.000 0.971 156 N HN 0.169 nan 8.380 nan 0.000 0.441 157 F N 0.930 120.994 119.950 0.190 0.000 2.578 157 F HA 0.137 4.664 4.527 -0.000 0.000 0.376 157 F C 1.228 177.366 175.800 0.562 0.000 1.085 157 F CA 0.392 58.571 58.000 0.298 0.000 1.260 157 F CB 0.683 39.783 39.000 0.166 0.000 1.095 157 F HN -0.285 nan 8.300 nan 0.000 0.573 158 T N 0.525 115.520 114.554 0.735 0.000 2.840 158 T HA 0.289 4.639 4.350 -0.000 0.000 0.317 158 T C 0.452 175.432 174.700 0.467 0.000 1.401 158 T CA -0.095 62.358 62.100 0.589 0.000 1.028 158 T CB 1.112 70.228 68.868 0.413 0.000 1.317 158 T HN 0.556 nan 8.240 nan 0.000 0.495 159 S N 2.533 118.452 115.700 0.365 0.000 2.527 159 S HA 0.271 4.741 4.470 -0.000 0.000 0.222 159 S C 0.926 175.621 174.600 0.158 0.000 0.985 159 S CA -0.235 58.142 58.200 0.294 0.000 0.921 159 S CB -0.643 62.724 63.200 0.279 0.000 0.772 159 S HN 0.612 nan 8.310 nan 0.000 0.529 160 L N 2.268 123.536 121.223 0.074 0.000 2.473 160 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 160 L C -1.657 175.103 176.870 -0.184 0.000 1.215 160 L CA -1.666 53.086 54.840 -0.146 0.000 0.823 160 L CB -0.350 41.469 42.059 -0.401 0.000 1.099 160 L HN 0.039 nan 8.230 nan 0.000 0.483 161 P HA -0.047 nan 4.420 nan 0.000 0.277 161 P C -0.775 176.528 177.300 0.004 0.000 1.617 161 P CA 0.450 63.495 63.100 -0.092 0.000 0.829 161 P CB -0.516 31.146 31.700 -0.062 0.000 1.774 162 Y N 0.890 121.289 120.300 0.165 0.000 2.308 162 Y HA 0.308 4.858 4.550 -0.000 0.000 0.329 162 Y C -1.448 174.554 175.900 0.170 0.000 1.111 162 Y CA -3.327 54.879 58.100 0.178 0.000 1.179 162 Y CB 0.519 39.111 38.460 0.220 0.000 1.201 162 Y HN 0.036 nan 8.280 nan 0.000 0.483 163 P HA -0.140 nan 4.420 nan 0.000 0.267 163 P C 0.445 177.809 177.300 0.107 0.000 1.195 163 P CA 0.329 63.492 63.100 0.106 0.000 0.773 163 P CB 0.562 32.209 31.700 -0.089 0.000 0.837 164 L N 1.161 122.367 121.223 -0.029 0.000 5.339 164 L HA -0.266 4.074 4.340 -0.000 0.000 0.414 164 L C -0.107 176.640 176.870 -0.206 0.000 0.847 164 L CA 2.047 56.754 54.840 -0.222 0.000 1.836 164 L CB -1.566 40.209 42.059 -0.473 0.000 1.169 164 L HN 0.371 nan 8.230 nan 0.000 0.616 165 F N 1.238 121.368 119.950 0.301 0.000 2.550 165 F HA 0.558 5.085 4.527 -0.000 0.000 0.348 165 F C 0.485 176.414 175.800 0.215 0.000 1.219 165 F CA -0.217 57.831 58.000 0.080 0.000 1.203 165 F CB 0.637 39.444 39.000 -0.322 0.000 1.436 165 F HN 0.141 nan 8.300 nan 0.000 0.541 166 Q N 3.110 123.227 119.800 0.529 0.000 2.290 166 Q HA 0.403 4.743 4.340 -0.000 0.000 0.269 166 Q C -0.970 175.294 176.000 0.441 0.000 1.016 166 Q CA -0.723 55.358 55.803 0.463 0.000 0.754 166 Q CB 1.587 30.542 28.738 0.362 0.000 1.247 166 Q HN 0.304 nan 8.270 nan 0.000 0.451 167 M N 3.603 123.380 119.600 0.296 0.000 2.974 167 M HA 0.190 4.670 4.480 -0.000 0.000 0.301 167 M C -0.244 176.247 176.300 0.318 0.000 1.409 167 M CA 0.133 55.474 55.300 0.068 0.000 1.515 167 M CB -0.025 32.271 32.600 -0.506 0.000 1.163 167 M HN 0.627 nan 8.290 nan 0.000 0.520 168 E N 2.098 122.500 120.200 0.337 0.000 2.376 168 E HA 0.040 4.390 4.350 -0.000 0.000 0.266 168 E C -0.923 175.802 176.600 0.209 0.000 1.009 168 E CA -0.329 56.234 56.400 0.271 0.000 0.902 168 E CB 0.838 30.682 29.700 0.239 0.000 0.972 168 E HN 0.400 nan 8.360 nan 0.000 0.439 169 L N 6.757 127.977 121.223 -0.004 0.000 2.302 169 L HA 0.174 4.514 4.340 -0.000 0.000 0.285 169 L C -0.566 176.121 176.870 -0.305 0.000 1.090 169 L CA -0.304 54.239 54.840 -0.494 0.000 0.866 169 L CB 0.354 42.100 42.059 -0.521 0.000 1.244 169 L HN 0.628 nan 8.230 nan 0.000 0.435 170 M N 5.695 125.126 119.600 -0.282 0.000 2.245 170 M HA 0.087 4.567 4.480 -0.000 0.000 0.312 170 M C -1.027 175.175 176.300 -0.164 0.000 1.070 170 M CA -1.951 53.256 55.300 -0.154 0.000 1.162 170 M CB -0.656 31.872 32.600 -0.119 0.000 1.448 170 M HN 0.273 nan 8.290 nan 0.000 0.446 171 P HA -0.146 nan 4.420 nan 0.000 0.219 171 P C 0.310 177.560 177.300 -0.083 0.000 1.146 171 P CA 1.269 64.323 63.100 -0.077 0.000 0.808 171 P CB -0.050 31.622 31.700 -0.048 0.000 0.779 172 D N -1.462 118.883 120.400 -0.091 0.000 2.413 172 D HA 0.086 4.726 4.640 -0.000 0.000 0.237 172 D C 1.315 177.550 176.300 -0.109 0.000 1.171 172 D CA 0.203 54.156 54.000 -0.079 0.000 0.839 172 D CB -1.176 39.589 40.800 -0.057 0.000 0.950 172 D HN 0.184 nan 8.370 nan 0.000 0.499 173 G N 0.584 109.281 108.800 -0.171 0.000 2.196 173 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 173 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 173 G C 0.592 175.299 174.900 -0.322 0.000 0.975 173 G CA 1.054 46.019 45.100 -0.225 0.000 0.648 173 G HN 0.788 nan 8.290 nan 0.000 0.538 174 T N -2.203 112.178 114.554 -0.288 0.000 2.862 174 T HA 0.756 5.106 4.350 -0.000 0.000 0.276 174 T C -0.182 174.273 174.700 -0.408 0.000 0.974 174 T CA -0.645 61.324 62.100 -0.218 0.000 0.966 174 T CB 1.936 70.753 68.868 -0.085 0.000 1.072 174 T HN 0.356 nan 8.240 nan 0.000 0.538 175 F N 0.359 120.261 119.950 -0.080 0.000 2.577 175 F HA 0.620 5.147 4.527 -0.000 0.000 0.318 175 F C -0.003 175.745 175.800 -0.085 0.000 1.065 175 F CA -0.696 57.241 58.000 -0.105 0.000 0.929 175 F CB 2.344 41.246 39.000 -0.162 0.000 1.237 175 F HN 0.931 nan 8.300 nan 0.000 0.468 176 E N 0.908 121.207 120.200 0.165 0.000 2.378 176 E HA 0.317 4.667 4.350 -0.000 0.000 0.283 176 E C -2.339 174.291 176.600 0.049 0.000 0.979 176 E CA -1.009 55.401 56.400 0.018 0.000 0.795 176 E CB 1.940 31.574 29.700 -0.111 0.000 1.221 176 E HN 0.516 nan 8.360 nan 0.000 0.428 177 W N 3.995 125.172 121.300 -0.204 0.000 2.532 177 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 177 W C -1.675 174.701 176.519 -0.239 0.000 1.037 177 W CA -0.636 56.681 57.345 -0.046 0.000 1.220 177 W CB 0.889 30.435 29.460 0.143 0.000 1.361 177 W HN 0.662 nan 8.180 nan 0.000 0.468 178 H N 4.217 123.199 119.070 -0.148 0.000 2.469 178 H HA 0.881 5.437 4.556 -0.000 0.000 0.342 178 H C -0.262 174.783 175.328 -0.472 0.000 1.115 178 H CA -0.370 55.394 56.048 -0.473 0.000 1.204 178 H CB 1.699 31.310 29.762 -0.252 0.000 1.492 178 H HN 0.591 nan 8.280 nan 0.000 0.499 179 A N 3.130 125.649 122.820 -0.501 0.000 2.597 179 A HA 0.401 4.721 4.320 -0.000 0.000 0.292 179 A C -2.451 174.932 177.584 -0.335 0.000 1.057 179 A CA -1.477 50.349 52.037 -0.352 0.000 0.674 179 A CB 0.699 19.569 19.000 -0.217 0.000 1.278 179 A HN 0.503 nan 8.150 nan 0.000 0.416 180 P HA 0.017 nan 4.420 nan 0.000 0.225 180 P C 0.076 177.270 177.300 -0.176 0.000 1.148 180 P CA 0.741 63.651 63.100 -0.317 0.000 0.779 180 P CB -0.171 31.317 31.700 -0.354 0.000 0.780 181 F N 0.684 120.682 119.950 0.080 0.000 2.563 181 F HA 0.008 4.535 4.527 -0.000 0.000 0.363 181 F C 1.448 177.322 175.800 0.123 0.000 1.123 181 F CA -0.552 57.508 58.000 0.100 0.000 1.307 181 F CB -0.494 38.532 39.000 0.045 0.000 1.115 181 F HN -0.101 nan 8.300 nan 0.000 0.592 182 D N 3.909 124.485 120.400 0.292 0.000 2.414 182 D HA 0.036 4.676 4.640 -0.000 0.000 0.242 182 D C -1.788 174.589 176.300 0.128 0.000 1.129 182 D CA -1.294 52.819 54.000 0.188 0.000 0.885 182 D CB 1.648 42.532 40.800 0.140 0.000 1.198 182 D HN 0.175 nan 8.370 nan 0.000 0.437 183 P HA -0.015 nan 4.420 nan 0.000 0.219 183 P C 0.304 177.596 177.300 -0.014 0.000 1.150 183 P CA 0.829 63.930 63.100 0.002 0.000 0.814 183 P CB 0.389 32.198 31.700 0.182 0.000 0.787 184 D N -1.259 119.164 120.400 0.038 0.000 2.379 184 D HA 0.122 4.762 4.640 -0.000 0.000 0.208 184 D C 0.684 177.013 176.300 0.047 0.000 1.065 184 D CA 0.220 54.244 54.000 0.040 0.000 0.848 184 D CB 0.535 41.364 40.800 0.047 0.000 0.949 184 D HN 0.238 nan 8.370 nan 0.000 0.509 185 I N 2.881 123.485 120.570 0.056 0.000 2.312 185 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 185 I C -2.321 173.829 176.117 0.055 0.000 1.031 185 I CA -1.921 59.418 61.300 0.064 0.000 1.293 185 I CB 1.245 39.298 38.000 0.088 0.000 1.403 185 I HN -0.424 nan 8.210 nan 0.000 0.484 186 P HA 0.191 nan 4.420 nan 0.000 0.268 186 P C -0.819 176.481 177.300 0.001 0.000 1.204 186 P CA 0.082 63.220 63.100 0.063 0.000 0.768 186 P CB 0.589 32.325 31.700 0.061 0.000 0.842 187 L N 5.279 126.485 121.223 -0.028 0.000 2.333 187 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 187 L C -2.198 174.363 176.870 -0.514 0.000 1.010 187 L CA -2.590 52.031 54.840 -0.365 0.000 0.818 187 L CB 2.379 44.055 42.059 -0.637 0.000 1.306 187 L HN 0.190 nan 8.230 nan 0.000 0.430 188 P HA 0.087 nan 4.420 nan 0.000 0.282 188 P C -1.506 175.294 177.300 -0.834 0.000 1.274 188 P CA -0.240 62.519 63.100 -0.569 0.000 0.770 188 P CB 0.327 31.755 31.700 -0.454 0.000 0.867 189 W N 4.357 125.526 121.300 -0.219 0.000 2.578 189 W HA 0.620 5.280 4.660 -0.000 0.000 0.353 189 W C -0.185 176.303 176.519 -0.051 0.000 1.088 189 W CA -0.569 56.680 57.345 -0.159 0.000 1.235 189 W CB 1.377 30.782 29.460 -0.092 0.000 1.362 189 W HN 0.186 nan 8.180 nan 0.000 0.592 190 L N 1.986 123.341 121.223 0.219 0.000 2.526 190 L HA 0.375 4.715 4.340 -0.000 0.000 0.263 190 L C -1.380 175.551 176.870 0.102 0.000 0.943 190 L CA -0.477 54.487 54.840 0.205 0.000 0.859 190 L CB 1.970 44.138 42.059 0.183 0.000 1.313 190 L HN 0.350 nan 8.230 nan 0.000 0.406 191 D N 3.768 124.192 120.400 0.040 0.000 2.500 191 D HA 0.413 5.053 4.640 -0.000 0.000 0.219 191 D C 1.032 177.250 176.300 -0.135 0.000 1.137 191 D CA 0.646 54.601 54.000 -0.074 0.000 0.946 191 D CB 1.777 42.541 40.800 -0.061 0.000 1.022 191 D HN 0.831 nan 8.370 nan 0.000 0.518 192 A N 4.210 126.837 122.820 -0.322 0.000 1.870 192 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 192 A C 1.892 179.324 177.584 -0.252 0.000 1.224 192 A CA 1.629 53.391 52.037 -0.459 0.000 0.650 192 A CB -0.410 18.009 19.000 -0.968 0.000 0.836 192 A HN 0.650 nan 8.150 nan 0.000 0.454 193 E N -2.043 118.052 120.200 -0.175 0.000 2.085 193 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 193 E C 2.143 178.716 176.600 -0.045 0.000 0.994 193 E CA 1.228 57.575 56.400 -0.090 0.000 0.801 193 E CB -0.290 29.395 29.700 -0.024 0.000 0.743 193 E HN 0.802 nan 8.360 nan 0.000 0.453 194 H N 0.338 119.350 119.070 -0.097 0.000 2.436 194 H HA -0.026 4.530 4.556 -0.000 0.000 0.294 194 H C 0.835 176.116 175.328 -0.078 0.000 1.048 194 H CA 1.131 57.146 56.048 -0.054 0.000 1.353 194 H CB 0.549 30.315 29.762 0.006 0.000 1.414 194 H HN 0.118 nan 8.280 nan 0.000 0.536 195 D N -0.444 119.988 120.400 0.054 0.000 2.479 195 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 195 D C 2.051 178.219 176.300 -0.220 0.000 1.110 195 D CA 0.073 54.017 54.000 -0.093 0.000 0.841 195 D CB 0.813 41.458 40.800 -0.259 0.000 1.040 195 D HN 0.161 nan 8.370 nan 0.000 0.505 196 V N 1.269 121.063 119.914 -0.200 0.000 2.453 196 V HA -0.067 4.052 4.120 -0.000 0.000 0.247 196 V C 2.553 178.441 176.094 -0.344 0.000 1.048 196 V CA 2.068 64.231 62.300 -0.229 0.000 1.049 196 V CB -0.661 31.017 31.823 -0.240 0.000 0.672 196 V HN 0.202 nan 8.190 nan 0.000 0.457 197 G N 0.753 109.343 108.800 -0.350 0.000 2.511 197 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 197 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 197 G C -0.196 174.448 174.900 -0.428 0.000 1.218 197 G CA 1.231 46.112 45.100 -0.365 0.000 0.788 197 G HN 0.472 nan 8.290 nan 0.000 0.560 198 P HA -0.150 nan 4.420 nan 0.000 0.216 198 P C 2.273 179.240 177.300 -0.554 0.000 1.157 198 P CA 2.381 64.963 63.100 -0.863 0.000 0.880 198 P CB -0.203 30.321 31.700 -1.960 0.000 0.791 199 A N -0.703 121.867 122.820 -0.417 0.000 1.865 199 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 199 A C 2.268 179.707 177.584 -0.243 0.000 1.191 199 A CA 1.708 53.668 52.037 -0.128 0.000 0.623 199 A CB -1.733 17.313 19.000 0.078 0.000 0.826 199 A HN 0.101 nan 8.150 nan 0.000 0.444 200 L N -1.043 119.966 121.223 -0.356 0.000 2.079 200 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 200 L C 2.571 179.206 176.870 -0.392 0.000 1.081 200 L CA 1.157 55.692 54.840 -0.508 0.000 0.752 200 L CB -0.550 41.125 42.059 -0.639 0.000 0.896 200 L HN 0.473 nan 8.230 nan 0.000 0.433 201 L N -0.150 120.943 121.223 -0.216 0.000 2.046 201 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 201 L C 2.522 179.399 176.870 0.012 0.000 1.077 201 L CA 1.786 56.598 54.840 -0.045 0.000 0.747 201 L CB -0.668 41.335 42.059 -0.094 0.000 0.896 201 L HN 0.202 nan 8.230 nan 0.000 0.432 202 Q N -0.145 119.633 119.800 -0.036 0.000 2.079 202 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 202 Q C 2.130 178.180 176.000 0.083 0.000 0.974 202 Q CA 2.081 57.921 55.803 0.062 0.000 0.840 202 Q CB -0.390 28.407 28.738 0.099 0.000 0.898 202 Q HN 0.658 nan 8.270 nan 0.000 0.430 203 I N -0.547 119.959 120.570 -0.106 0.000 2.208 203 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 203 I C 1.855 178.036 176.117 0.108 0.000 1.097 203 I CA 1.285 62.474 61.300 -0.186 0.000 1.363 203 I CB -0.378 37.267 38.000 -0.591 0.000 1.051 203 I HN 0.194 nan 8.210 nan 0.000 0.413 204 F N 0.849 120.811 119.950 0.020 0.000 2.186 204 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 204 F C 2.662 178.583 175.800 0.202 0.000 1.090 204 F CA 1.027 59.087 58.000 0.101 0.000 1.307 204 F CB -0.147 38.819 39.000 -0.057 0.000 1.019 204 F HN -0.071 nan 8.300 nan 0.000 0.489 205 K N 0.276 120.879 120.400 0.339 0.000 2.148 205 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 205 K C 1.325 178.076 176.600 0.251 0.000 1.050 205 K CA 1.502 57.943 56.287 0.256 0.000 0.942 205 K CB -0.040 32.580 32.500 0.199 0.000 0.724 205 K HN 0.114 nan 8.250 nan 0.000 0.446 206 D N -0.281 120.310 120.400 0.318 0.000 2.183 206 D HA 0.026 4.666 4.640 -0.000 0.000 0.203 206 D C 0.778 177.223 176.300 0.242 0.000 0.969 206 D CA 1.205 55.385 54.000 0.300 0.000 0.842 206 D CB 0.140 41.247 40.800 0.511 0.000 0.957 206 D HN 0.412 nan 8.370 nan 0.000 0.484 207 G N 0.393 109.399 108.800 0.344 0.000 2.662 207 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 207 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 207 G C -2.182 172.694 174.900 -0.041 0.000 1.271 207 G CA -0.280 44.924 45.100 0.173 0.000 0.816 207 G HN -0.075 nan 8.290 nan 0.000 0.608 208 P HA -0.062 nan 4.420 nan 0.000 0.233 208 P C 1.465 178.690 177.300 -0.124 0.000 1.167 208 P CA 1.355 64.157 63.100 -0.497 0.000 0.770 208 P CB 0.143 31.579 31.700 -0.441 0.000 0.837 209 Q N -0.078 119.671 119.800 -0.085 0.000 2.230 209 Q HA -0.064 4.275 4.340 -0.000 0.000 0.202 209 Q C 1.950 177.900 176.000 -0.084 0.000 0.963 209 Q CA 0.879 56.649 55.803 -0.055 0.000 0.866 209 Q CB -0.426 28.287 28.738 -0.041 0.000 0.931 209 Q HN 0.238 nan 8.270 nan 0.000 0.452 210 K N -0.543 119.771 120.400 -0.144 0.000 2.348 210 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 210 K C 0.237 176.485 176.600 -0.586 0.000 1.052 210 K CA 0.246 56.291 56.287 -0.404 0.000 1.004 210 K CB 0.450 32.628 32.500 -0.536 0.000 0.873 210 K HN 0.274 nan 8.250 nan 0.000 0.523 211 W N 1.046 122.391 121.300 0.074 0.000 2.518 211 W HA 0.269 4.929 4.660 -0.000 0.000 0.352 211 W C 0.018 176.703 176.519 0.276 0.000 0.952 211 W CA -0.836 56.602 57.345 0.155 0.000 1.624 211 W CB 0.096 29.630 29.460 0.124 0.000 1.135 211 W HN -0.063 nan 8.180 nan 0.000 0.540 212 N N 0.768 119.657 118.700 0.315 0.000 2.412 212 N HA 0.269 5.009 4.740 -0.000 0.000 0.258 212 N C 1.350 176.999 175.510 0.232 0.000 1.236 212 N CA 2.317 55.496 53.050 0.215 0.000 0.882 212 N CB 0.594 39.137 38.487 0.092 0.000 1.066 212 N HN 0.271 nan 8.380 nan 0.000 0.465 213 G N 1.432 110.364 108.800 0.220 0.000 2.189 213 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 213 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 213 G C -0.053 174.985 174.900 0.230 0.000 0.975 213 G CA 0.151 45.381 45.100 0.216 0.000 0.644 213 G HN 0.743 nan 8.290 nan 0.000 0.537 214 H N 0.413 119.663 119.070 0.300 0.000 2.562 214 H HA 0.443 4.999 4.556 -0.000 0.000 0.352 214 H C 0.680 176.221 175.328 0.355 0.000 1.125 214 H CA 0.067 56.309 56.048 0.323 0.000 1.379 214 H CB 0.675 30.721 29.762 0.473 0.000 1.464 214 H HN 0.241 nan 8.280 nan 0.000 0.563 215 R N 3.039 123.787 120.500 0.413 0.000 2.343 215 R HA 0.443 4.783 4.340 -0.000 0.000 0.320 215 R C -0.477 176.020 176.300 0.328 0.000 0.956 215 R CA -0.569 55.757 56.100 0.376 0.000 0.836 215 R CB 1.292 31.650 30.300 0.096 0.000 1.151 215 R HN 0.446 nan 8.270 nan 0.000 0.450 216 I N 1.699 122.455 120.570 0.309 0.000 2.474 216 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 216 I C -0.011 176.115 176.117 0.014 0.000 1.005 216 I CA -0.920 60.452 61.300 0.120 0.000 1.113 216 I CB 2.167 40.072 38.000 -0.157 0.000 1.289 216 I HN 0.581 nan 8.210 nan 0.000 0.436 217 A N 7.200 129.857 122.820 -0.272 0.000 2.279 217 A HA 0.474 4.794 4.320 -0.000 0.000 0.306 217 A C -0.046 177.269 177.584 -0.448 0.000 1.300 217 A CA -0.358 51.231 52.037 -0.746 0.000 0.925 217 A CB 0.024 18.155 19.000 -1.449 0.000 1.152 217 A HN 0.780 nan 8.150 nan 0.000 0.544 218 L N 3.412 124.474 121.223 -0.268 0.000 2.416 218 L HA 0.166 4.506 4.340 -0.000 0.000 0.243 218 L C 0.607 177.401 176.870 -0.126 0.000 1.373 218 L CA 0.217 54.954 54.840 -0.172 0.000 1.227 218 L CB -0.371 41.689 42.059 0.000 0.000 1.428 218 L HN 0.746 nan 8.230 nan 0.000 0.425 219 T N -0.882 113.452 114.554 -0.367 0.000 2.921 219 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 219 T C 0.193 174.551 174.700 -0.570 0.000 1.013 219 T CA -0.354 61.608 62.100 -0.231 0.000 0.990 219 T CB 0.861 69.650 68.868 -0.132 0.000 1.023 219 T HN 0.204 nan 8.240 nan 0.000 0.447 220 F N 2.390 122.177 119.950 -0.271 0.000 2.678 220 F HA 0.385 4.912 4.527 -0.000 0.000 0.305 220 F C 1.099 176.437 175.800 -0.769 0.000 1.090 220 F CA -0.489 57.130 58.000 -0.634 0.000 1.272 220 F CB 0.669 39.251 39.000 -0.696 0.000 1.060 220 F HN 0.715 nan 8.300 nan 0.000 0.576 221 E N -0.521 119.552 120.200 -0.211 0.000 2.401 221 E HA 0.322 4.672 4.350 -0.000 0.000 0.283 221 E C -1.345 175.301 176.600 0.077 0.000 1.053 221 E CA -0.954 55.389 56.400 -0.096 0.000 0.842 221 E CB 1.399 31.112 29.700 0.021 0.000 1.222 221 E HN -0.050 nan 8.360 nan 0.000 0.429 222 T N 1.394 115.997 114.554 0.081 0.000 2.797 222 T HA 0.719 5.069 4.350 -0.000 0.000 0.279 222 T C -0.154 174.665 174.700 0.199 0.000 0.991 222 T CA -0.706 61.481 62.100 0.145 0.000 0.979 222 T CB 0.662 69.556 68.868 0.044 0.000 0.943 222 T HN 0.432 nan 8.240 nan 0.000 0.444 223 L N 2.209 123.644 121.223 0.354 0.000 2.409 223 L HA 0.660 5.000 4.340 -0.000 0.000 0.262 223 L C 0.313 177.349 176.870 0.277 0.000 0.992 223 L CA -1.169 53.800 54.840 0.214 0.000 0.817 223 L CB 2.629 44.688 42.059 0.001 0.000 1.350 223 L HN 0.903 nan 8.230 nan 0.000 0.411 224 S N 0.317 116.100 115.700 0.139 0.000 2.585 224 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 224 S C -2.130 172.514 174.600 0.074 0.000 1.241 224 S CA -1.230 57.027 58.200 0.095 0.000 1.041 224 S CB 1.636 64.860 63.200 0.040 0.000 0.987 224 S HN 0.384 nan 8.310 nan 0.000 0.512 225 P HA -0.202 nan 4.420 nan 0.000 0.219 225 P C 1.582 178.808 177.300 -0.124 0.000 1.158 225 P CA 1.197 64.170 63.100 -0.211 0.000 0.895 225 P CB -0.169 30.615 31.700 -1.527 0.000 0.792 226 V N -0.466 119.356 119.914 -0.153 0.000 2.282 226 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 226 V C 2.458 178.568 176.094 0.026 0.000 1.057 226 V CA 2.108 64.407 62.300 -0.002 0.000 1.032 226 V CB -1.414 30.422 31.823 0.021 0.000 0.645 226 V HN 0.238 nan 8.190 nan 0.000 0.447 227 Q N -0.724 119.085 119.800 0.014 0.000 2.119 227 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 227 Q C 2.330 178.311 176.000 -0.032 0.000 0.972 227 Q CA 1.562 57.366 55.803 0.001 0.000 0.847 227 Q CB -0.359 28.383 28.738 0.006 0.000 0.903 227 Q HN 0.552 nan 8.270 nan 0.000 0.433 228 V N 0.426 120.313 119.914 -0.045 0.000 2.287 228 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 228 V C 2.317 178.380 176.094 -0.052 0.000 1.053 228 V CA 1.659 63.866 62.300 -0.156 0.000 1.027 228 V CB -0.520 31.168 31.823 -0.225 0.000 0.646 228 V HN 0.533 nan 8.190 nan 0.000 0.447 229 C N 0.010 119.320 119.300 0.018 0.000 2.446 229 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 229 C C 3.069 178.076 174.990 0.029 0.000 1.275 229 C CA 0.615 59.641 59.018 0.013 0.000 1.727 229 C CB -1.333 26.473 27.740 0.110 0.000 2.010 229 C HN 0.637 nan 8.230 nan 0.000 0.486 230 A N 0.608 123.442 122.820 0.023 0.000 1.933 230 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 230 A C 2.352 179.930 177.584 -0.009 0.000 1.175 230 A CA 1.992 54.036 52.037 0.012 0.000 0.628 230 A CB -0.828 18.177 19.000 0.008 0.000 0.814 230 A HN 0.556 nan 8.150 nan 0.000 0.444 231 A N -1.001 121.801 122.820 -0.031 0.000 1.865 231 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 231 A C 1.963 179.471 177.584 -0.126 0.000 1.191 231 A CA 1.594 53.577 52.037 -0.090 0.000 0.623 231 A CB -0.854 18.064 19.000 -0.136 0.000 0.826 231 A HN 0.464 nan 8.150 nan 0.000 0.444 232 F N 0.189 119.973 119.950 -0.277 0.000 2.202 232 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 232 F C 2.942 178.608 175.800 -0.223 0.000 1.082 232 F CA 1.568 59.361 58.000 -0.344 0.000 1.313 232 F CB -0.152 38.534 39.000 -0.525 0.000 1.024 232 F HN 0.269 nan 8.300 nan 0.000 0.495 233 S N -0.207 115.515 115.700 0.036 0.000 2.355 233 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 233 S C 2.299 176.902 174.600 0.005 0.000 1.031 233 S CA 0.988 59.207 58.200 0.032 0.000 0.993 233 S CB -0.096 63.124 63.200 0.033 0.000 0.859 233 S HN 0.276 nan 8.310 nan 0.000 0.453 234 R N 0.655 121.139 120.500 -0.026 0.000 2.081 234 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 234 R C 2.607 178.875 176.300 -0.054 0.000 1.131 234 R CA 1.252 57.331 56.100 -0.036 0.000 0.960 234 R CB -0.671 29.600 30.300 -0.050 0.000 0.856 234 R HN 0.495 nan 8.270 nan 0.000 0.436 235 A N 1.301 124.058 122.820 -0.104 0.000 1.865 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 235 A C 2.075 179.625 177.584 -0.057 0.000 1.191 235 A CA 1.329 53.284 52.037 -0.136 0.000 0.623 235 A CB -0.496 18.329 19.000 -0.292 0.000 0.826 235 A HN 0.209 nan 8.150 nan 0.000 0.444 236 L N -1.181 120.037 121.223 -0.009 0.000 2.558 236 L HA 0.060 4.400 4.340 -0.000 0.000 0.225 236 L C 0.090 177.028 176.870 0.115 0.000 1.128 236 L CA 0.069 54.970 54.840 0.103 0.000 0.868 236 L CB -0.410 41.751 42.059 0.170 0.000 1.006 236 L HN 0.407 nan 8.230 nan 0.000 0.454 237 N N 1.422 120.161 118.700 0.065 0.000 2.725 237 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 237 N C -0.147 175.417 175.510 0.090 0.000 1.103 237 N CA 0.965 54.052 53.050 0.062 0.000 0.707 237 N CB -0.726 37.794 38.487 0.054 0.000 1.043 237 N HN 0.481 nan 8.380 nan 0.000 0.553 238 R N 0.256 120.826 120.500 0.117 0.000 2.807 238 R HA 0.390 4.730 4.340 -0.000 0.000 0.276 238 R C 0.284 176.656 176.300 0.119 0.000 0.979 238 R CA -0.848 55.336 56.100 0.140 0.000 0.928 238 R CB 2.126 32.576 30.300 0.249 0.000 1.191 238 R HN 0.074 nan 8.270 nan 0.000 0.471 239 R N 1.752 122.307 120.500 0.092 0.000 2.351 239 R HA 0.204 4.544 4.340 -0.000 0.000 0.318 239 R C -1.002 175.356 176.300 0.097 0.000 1.055 239 R CA -0.031 56.111 56.100 0.070 0.000 0.968 239 R CB 0.418 30.741 30.300 0.038 0.000 0.974 239 R HN 0.271 nan 8.270 nan 0.000 0.439 240 V N 4.345 124.308 119.914 0.083 0.000 2.487 240 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 240 V C -0.085 176.042 176.094 0.055 0.000 1.028 240 V CA -0.757 61.590 62.300 0.079 0.000 0.860 240 V CB 1.760 33.599 31.823 0.025 0.000 0.991 240 V HN 0.953 nan 8.190 nan 0.000 0.427 241 T N 1.527 116.109 114.554 0.047 0.000 2.876 241 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 241 T C -1.082 173.637 174.700 0.032 0.000 1.014 241 T CA -0.629 61.494 62.100 0.038 0.000 0.986 241 T CB 1.642 70.510 68.868 0.002 0.000 1.021 241 T HN 0.457 nan 8.240 nan 0.000 0.458 242 Y N 2.705 122.962 120.300 -0.073 0.000 2.310 242 Y HA 0.607 5.157 4.550 -0.000 0.000 0.326 242 Y C -0.934 174.841 175.900 -0.209 0.000 1.151 242 Y CA -0.926 57.081 58.100 -0.155 0.000 1.195 242 Y CB 1.181 39.569 38.460 -0.121 0.000 1.210 242 Y HN 0.647 nan 8.280 nan 0.000 0.483 243 V N 6.649 125.912 119.914 -1.085 0.000 2.419 243 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 243 V C -0.677 174.858 176.094 -0.931 0.000 1.017 243 V CA -1.017 60.836 62.300 -0.745 0.000 0.844 243 V CB 1.257 32.815 31.823 -0.442 0.000 1.011 243 V HN 0.759 nan 8.190 nan 0.000 0.429 244 Q N 4.230 123.655 119.800 -0.624 0.000 2.281 244 Q HA 0.490 4.830 4.340 -0.000 0.000 0.267 244 Q C -0.540 175.317 176.000 -0.237 0.000 1.053 244 Q CA -0.225 55.350 55.803 -0.380 0.000 0.905 244 Q CB 1.380 30.075 28.738 -0.072 0.000 1.195 244 Q HN 0.812 nan 8.270 nan 0.000 0.398 245 V N 2.361 122.136 119.914 -0.231 0.000 2.555 245 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 245 V C -2.338 173.668 176.094 -0.146 0.000 1.038 245 V CA -2.175 60.029 62.300 -0.161 0.000 0.887 245 V CB 1.518 33.249 31.823 -0.153 0.000 0.991 245 V HN 0.724 nan 8.190 nan 0.000 0.434 246 P HA -0.035 nan 4.420 nan 0.000 0.216 246 P C 0.030 177.258 177.300 -0.119 0.000 1.150 246 P CA 1.476 64.514 63.100 -0.104 0.000 0.837 246 P CB 0.139 31.788 31.700 -0.085 0.000 0.786 247 K N -1.203 119.122 120.400 -0.125 0.000 2.328 247 K HA 0.461 4.781 4.320 -0.000 0.000 0.246 247 K C -0.957 175.551 176.600 -0.153 0.000 0.955 247 K CA -1.152 55.057 56.287 -0.130 0.000 0.817 247 K CB 2.410 34.846 32.500 -0.107 0.000 1.208 247 K HN -0.402 nan 8.250 nan 0.000 0.432 248 V N 2.501 122.317 119.914 -0.164 0.000 2.470 248 V HA 0.016 4.136 4.120 -0.000 0.000 0.276 248 V C 0.083 176.095 176.094 -0.138 0.000 1.040 248 V CA -0.178 62.018 62.300 -0.174 0.000 1.008 248 V CB 0.367 32.067 31.823 -0.206 0.000 0.990 248 V HN 0.657 nan 8.190 nan 0.000 0.477 249 E N 4.713 124.843 120.200 -0.116 0.000 2.265 249 E HA 0.162 4.512 4.350 -0.000 0.000 0.272 249 E C -0.669 175.890 176.600 -0.068 0.000 1.067 249 E CA -0.136 56.207 56.400 -0.095 0.000 0.900 249 E CB 0.615 30.254 29.700 -0.102 0.000 1.017 249 E HN 0.474 nan 8.360 nan 0.000 0.431 250 I N 4.413 124.943 120.570 -0.067 0.000 2.317 250 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 250 I C 0.841 176.950 176.117 -0.014 0.000 1.119 250 I CA 0.150 61.422 61.300 -0.046 0.000 1.228 250 I CB 0.401 38.359 38.000 -0.069 0.000 1.476 250 I HN 0.329 nan 8.210 nan 0.000 0.514 251 K N 2.368 122.774 120.400 0.010 0.000 2.486 251 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 251 K C 0.390 177.014 176.600 0.040 0.000 1.033 251 K CA 0.389 56.685 56.287 0.016 0.000 1.004 251 K CB 0.546 33.054 32.500 0.014 0.000 0.798 251 K HN 0.397 nan 8.250 nan 0.000 0.495 252 V N 0.315 120.271 119.914 0.071 0.000 3.130 252 V HA 0.287 4.407 4.120 -0.000 0.000 0.310 252 V C -1.615 174.529 176.094 0.083 0.000 1.158 252 V CA -1.241 61.117 62.300 0.096 0.000 1.029 252 V CB 2.079 34.009 31.823 0.178 0.000 1.057 252 V HN 0.021 nan 8.190 nan 0.000 0.436 253 N N 3.962 122.709 118.700 0.079 0.000 2.475 253 N HA 0.448 5.188 4.740 -0.000 0.000 0.267 253 N C -0.392 175.166 175.510 0.080 0.000 1.169 253 N CA 0.306 53.394 53.050 0.063 0.000 0.947 253 N CB 0.401 38.921 38.487 0.055 0.000 1.061 253 N HN 0.762 nan 8.380 nan 0.000 0.466 254 I N -0.940 119.669 120.570 0.065 0.000 2.689 254 I HA 0.657 4.827 4.170 -0.000 0.000 0.299 254 I C -2.329 173.837 176.117 0.082 0.000 1.059 254 I CA -2.322 59.034 61.300 0.093 0.000 1.055 254 I CB 2.215 40.272 38.000 0.096 0.000 1.243 254 I HN 0.256 nan 8.210 nan 0.000 0.425 255 P HA -0.042 nan 4.420 nan 0.000 0.267 255 P C 0.906 178.253 177.300 0.078 0.000 1.200 255 P CA -0.162 62.984 63.100 0.078 0.000 0.772 255 P CB 1.748 33.490 31.700 0.071 0.000 0.855 256 V N 3.415 123.358 119.914 0.048 0.000 2.313 256 V HA -0.259 3.860 4.120 -0.000 0.000 0.253 256 V C 2.347 178.468 176.094 0.046 0.000 1.070 256 V CA 3.009 65.329 62.300 0.034 0.000 1.057 256 V CB -1.435 30.401 31.823 0.023 0.000 0.653 256 V HN 0.841 nan 8.190 nan 0.000 0.450 257 G N -2.176 106.660 108.800 0.060 0.000 2.440 257 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 257 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 257 G C 1.639 176.615 174.900 0.126 0.000 1.154 257 G CA 1.301 46.441 45.100 0.067 0.000 0.767 257 G HN 0.680 nan 8.290 nan 0.000 0.552 258 Y N 0.683 120.969 120.300 -0.024 0.000 2.314 258 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 258 Y C 3.065 178.943 175.900 -0.037 0.000 1.129 258 Y CA 0.981 59.063 58.100 -0.030 0.000 1.201 258 Y CB 0.068 38.517 38.460 -0.019 0.000 0.999 258 Y HN 0.146 nan 8.280 nan 0.000 0.541 259 R N 0.772 121.272 120.500 -0.001 0.000 2.073 259 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 259 R C 1.911 178.161 176.300 -0.084 0.000 1.134 259 R CA 2.036 58.072 56.100 -0.105 0.000 0.952 259 R CB -0.136 30.131 30.300 -0.056 0.000 0.850 259 R HN 0.477 nan 8.270 nan 0.000 0.433 260 E N 0.011 120.192 120.200 -0.031 0.000 2.077 260 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 260 E C 2.002 178.569 176.600 -0.054 0.000 0.989 260 E CA 1.299 57.678 56.400 -0.035 0.000 0.800 260 E CB -0.114 29.579 29.700 -0.012 0.000 0.746 260 E HN 0.303 nan 8.360 nan 0.000 0.452 261 Q N 1.515 121.299 119.800 -0.027 0.000 2.030 261 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 261 Q C 2.061 177.990 176.000 -0.119 0.000 0.986 261 Q CA 1.535 57.303 55.803 -0.060 0.000 0.843 261 Q CB -0.352 28.436 28.738 0.084 0.000 0.904 261 Q HN 0.309 nan 8.270 nan 0.000 0.420 262 L N 0.209 121.350 121.223 -0.136 0.000 2.083 262 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 262 L C 2.390 179.170 176.870 -0.149 0.000 1.083 262 L CA 1.605 56.333 54.840 -0.187 0.000 0.752 262 L CB -0.460 41.419 42.059 -0.301 0.000 0.899 262 L HN 0.355 nan 8.230 nan 0.000 0.433 263 E N 0.207 120.332 120.200 -0.125 0.000 2.058 263 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 263 E C 2.324 178.871 176.600 -0.089 0.000 0.997 263 E CA 1.229 57.571 56.400 -0.097 0.000 0.801 263 E CB -0.264 29.391 29.700 -0.074 0.000 0.746 263 E HN 0.526 nan 8.360 nan 0.000 0.450 264 A N 1.744 124.503 122.820 -0.101 0.000 1.902 264 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 264 A C 2.214 179.720 177.584 -0.130 0.000 1.181 264 A CA 1.127 53.096 52.037 -0.114 0.000 0.623 264 A CB -0.513 18.395 19.000 -0.153 0.000 0.818 264 A HN 0.114 nan 8.150 nan 0.000 0.443 265 I N 0.127 120.633 120.570 -0.107 0.000 2.118 265 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 265 I C 2.369 178.529 176.117 0.072 0.000 1.070 265 I CA 1.977 63.325 61.300 0.080 0.000 1.327 265 I CB -1.713 36.300 38.000 0.023 0.000 1.034 265 I HN 0.488 nan 8.210 nan 0.000 0.405 266 E N 0.388 120.554 120.200 -0.057 0.000 2.086 266 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 266 E C 2.255 178.823 176.600 -0.054 0.000 1.012 266 E CA 1.927 58.276 56.400 -0.085 0.000 0.812 266 E CB -0.092 29.548 29.700 -0.100 0.000 0.743 266 E HN 0.353 nan 8.360 nan 0.000 0.453 267 V N 0.979 120.869 119.914 -0.039 0.000 2.270 267 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 267 V C 2.557 178.691 176.094 0.067 0.000 1.043 267 V CA 1.725 64.041 62.300 0.026 0.000 1.014 267 V CB -0.903 30.969 31.823 0.081 0.000 0.645 267 V HN 0.281 nan 8.190 nan 0.000 0.447 268 V N -1.811 118.020 119.914 -0.139 0.000 2.343 268 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 268 V C 2.196 177.937 176.094 -0.588 0.000 1.051 268 V CA 2.135 64.151 62.300 -0.473 0.000 1.036 268 V CB -1.040 30.271 31.823 -0.853 0.000 0.654 268 V HN 0.400 nan 8.190 nan 0.000 0.451 269 F N 1.555 121.469 119.950 -0.061 0.000 2.505 269 F HA 0.495 5.022 4.527 -0.000 0.000 0.289 269 F C 2.524 178.319 175.800 -0.009 0.000 1.101 269 F CA 0.795 58.812 58.000 0.029 0.000 1.446 269 F CB -0.810 38.327 39.000 0.229 0.000 1.123 269 F HN 0.234 nan 8.300 nan 0.000 0.564 270 G N -0.192 108.656 108.800 0.079 0.000 2.456 270 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.213 270 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.213 270 G C 1.406 176.285 174.900 -0.035 0.000 1.215 270 G CA 0.625 45.721 45.100 -0.006 0.000 0.805 270 G HN 0.308 nan 8.290 nan 0.000 0.537 271 E N -0.322 119.827 120.200 -0.085 0.000 1.999 271 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 271 E C 2.327 178.804 176.600 -0.206 0.000 0.995 271 E CA 0.865 57.151 56.400 -0.190 0.000 0.825 271 E CB -0.157 29.354 29.700 -0.314 0.000 0.777 271 E HN 0.501 nan 8.360 nan 0.000 0.459 272 H N 0.407 119.449 119.070 -0.046 0.000 2.428 272 H HA 0.045 4.601 4.556 -0.000 0.000 0.296 272 H C 0.281 175.549 175.328 -0.100 0.000 1.062 272 H CA 1.096 57.117 56.048 -0.044 0.000 1.350 272 H CB 0.109 29.816 29.762 -0.091 0.000 1.403 272 H HN 0.175 nan 8.280 nan 0.000 0.533 273 K N 0.123 120.508 120.400 -0.025 0.000 3.585 273 K HA -0.098 4.222 4.320 -0.000 0.000 0.275 273 K C -0.342 176.183 176.600 -0.125 0.000 1.026 273 K CA 0.204 56.492 56.287 0.002 0.000 0.800 273 K CB -1.321 31.216 32.500 0.063 0.000 1.401 273 K HN 0.332 nan 8.250 nan 0.000 0.453 274 A N 1.267 123.836 122.820 -0.418 0.000 2.293 274 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 274 A C -2.116 175.315 177.584 -0.255 0.000 1.119 274 A CA -1.388 50.226 52.037 -0.705 0.000 0.823 274 A CB 0.412 18.355 19.000 -1.762 0.000 1.097 274 A HN 0.072 nan 8.150 nan 0.000 0.491 275 P HA 0.019 nan 4.420 nan 0.000 0.267 275 P C 0.148 177.565 177.300 0.196 0.000 1.200 275 P CA 0.244 63.387 63.100 0.071 0.000 0.772 275 P CB 0.242 31.989 31.700 0.078 0.000 0.855 276 Y N 1.995 122.337 120.300 0.070 0.000 2.145 276 Y HA -0.044 4.506 4.550 -0.000 0.000 0.286 276 Y C 0.531 176.332 175.900 -0.165 0.000 1.145 276 Y CA 1.429 59.526 58.100 -0.004 0.000 1.148 276 Y CB 0.041 38.184 38.460 -0.528 0.000 0.981 276 Y HN 0.161 nan 8.280 nan 0.000 0.507 277 F N 2.144 122.198 119.950 0.173 0.000 2.310 277 F HA 0.332 4.859 4.527 -0.000 0.000 0.365 277 F C -1.589 174.183 175.800 -0.047 0.000 1.080 277 F CA -3.769 54.252 58.000 0.034 0.000 1.187 277 F CB 0.562 39.598 39.000 0.059 0.000 1.465 277 F HN -0.032 nan 8.300 nan 0.000 0.496 278 P HA -0.160 nan 4.420 nan 0.000 0.217 278 P C 0.458 177.571 177.300 -0.313 0.000 1.150 278 P CA 0.799 63.751 63.100 -0.247 0.000 0.832 278 P CB 0.380 31.789 31.700 -0.484 0.000 0.787 279 L N 1.298 122.236 121.223 -0.475 0.000 2.693 279 L HA -0.079 4.261 4.340 -0.000 0.000 0.292 279 L C -1.005 175.751 176.870 -0.191 0.000 1.243 279 L CA 0.220 54.853 54.840 -0.345 0.000 0.903 279 L CB -1.509 40.311 42.059 -0.398 0.000 1.160 279 L HN -0.040 nan 8.230 nan 0.000 0.496 280 P HA -0.244 nan 4.420 nan 0.000 0.217 280 P C 1.176 178.399 177.300 -0.129 0.000 1.158 280 P CA 1.630 64.682 63.100 -0.078 0.000 0.887 280 P CB -0.007 31.662 31.700 -0.052 0.000 0.792 281 E N -0.884 119.134 120.200 -0.303 0.000 2.472 281 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 281 E C 1.173 177.634 176.600 -0.232 0.000 1.046 281 E CA 1.099 57.291 56.400 -0.347 0.000 0.871 281 E CB -1.012 28.361 29.700 -0.546 0.000 0.806 281 E HN 0.411 nan 8.360 nan 0.000 0.533 282 F N 0.392 120.292 119.950 -0.083 0.000 2.706 282 F HA 0.251 4.778 4.527 -0.000 0.000 0.313 282 F C 0.892 176.701 175.800 0.015 0.000 1.096 282 F CA -0.696 57.272 58.000 -0.054 0.000 1.219 282 F CB 0.872 39.819 39.000 -0.088 0.000 1.051 282 F HN -0.146 nan 8.300 nan 0.000 0.568 316 R N 0.441 120.952 120.500 0.017 0.000 2.905 316 R HA 0.025 4.365 4.340 -0.000 0.000 0.273 316 R C 1.099 177.402 176.300 0.004 0.000 1.033 316 R CA 0.363 56.468 56.100 0.008 0.000 1.182 316 R CB 0.618 30.907 30.300 -0.019 0.000 1.097 316 R HN 0.562 nan 8.270 nan 0.000 0.504 317 V N 1.110 121.023 119.914 -0.002 0.000 3.306 317 V HA -0.125 3.995 4.120 -0.000 0.000 0.264 317 V C 2.042 178.051 176.094 -0.142 0.000 1.149 317 V CA 2.162 64.450 62.300 -0.020 0.000 1.143 317 V CB -0.379 31.427 31.823 -0.029 0.000 0.767 317 V HN 1.014 nan 8.190 nan 0.000 0.476 318 T N -3.746 110.713 114.554 -0.159 0.000 3.088 318 T HA -0.086 4.264 4.350 -0.000 0.000 0.259 318 T C 1.383 175.922 174.700 -0.269 0.000 1.122 318 T CA 0.914 62.845 62.100 -0.282 0.000 1.095 318 T CB -0.350 68.351 68.868 -0.279 0.000 0.930 318 T HN 0.464 nan 8.240 nan 0.000 0.508 319 D N 2.131 122.448 120.400 -0.140 0.000 2.120 319 D HA -0.118 4.522 4.640 -0.000 0.000 0.191 319 D C 2.134 178.388 176.300 -0.076 0.000 0.994 319 D CA 1.563 55.515 54.000 -0.080 0.000 0.838 319 D CB -0.436 40.356 40.800 -0.013 0.000 0.976 319 D HN 0.573 nan 8.370 nan 0.000 0.447 320 E N 0.537 120.708 120.200 -0.048 0.000 2.086 320 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 320 E C 2.079 178.608 176.600 -0.117 0.000 1.012 320 E CA 1.269 57.663 56.400 -0.009 0.000 0.812 320 E CB -0.152 29.556 29.700 0.015 0.000 0.743 320 E HN 0.229 nan 8.360 nan 0.000 0.453 321 A N 1.579 124.215 122.820 -0.306 0.000 1.859 321 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 321 A C 2.067 179.468 177.584 -0.306 0.000 1.198 321 A CA 1.811 53.526 52.037 -0.537 0.000 0.629 321 A CB -0.614 17.695 19.000 -1.151 0.000 0.830 321 A HN 0.136 nan 8.150 nan 0.000 0.446 322 R N -0.263 120.054 120.500 -0.305 0.000 2.159 322 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 322 R C 2.081 178.455 176.300 0.124 0.000 1.131 322 R CA 1.542 57.624 56.100 -0.030 0.000 0.982 322 R CB -0.304 29.939 30.300 -0.094 0.000 0.868 322 R HN 0.576 nan 8.270 nan 0.000 0.453 323 K N 0.517 120.968 120.400 0.085 0.000 2.103 323 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 323 K C 2.080 178.798 176.600 0.197 0.000 1.052 323 K CA 0.909 57.278 56.287 0.136 0.000 0.945 323 K CB -0.033 32.548 32.500 0.134 0.000 0.722 323 K HN 0.136 nan 8.250 nan 0.000 0.443 324 L N -0.797 120.547 121.223 0.202 0.000 2.109 324 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 324 L C 1.027 178.140 176.870 0.405 0.000 1.086 324 L CA 0.508 55.493 54.840 0.242 0.000 0.760 324 L CB 0.067 42.186 42.059 0.099 0.000 0.910 324 L HN 0.326 nan 8.230 nan 0.000 0.437 325 W N -0.223 121.218 121.300 0.234 0.000 2.934 325 W HA 0.202 4.862 4.660 -0.000 0.000 0.333 325 W C 0.096 176.861 176.519 0.410 0.000 1.035 325 W CA -0.631 56.873 57.345 0.266 0.000 1.256 325 W CB 1.614 31.215 29.460 0.235 0.000 1.306 325 W HN -0.100 nan 8.180 nan 0.000 0.430 326 S N 2.099 117.718 115.700 -0.135 0.000 2.540 326 S HA 0.167 4.637 4.470 -0.000 0.000 0.218 326 S C 0.952 175.201 174.600 -0.586 0.000 0.977 326 S CA 0.383 58.523 58.200 -0.101 0.000 0.918 326 S CB 0.783 63.976 63.200 -0.012 0.000 0.806 326 S HN 0.584 nan 8.310 nan 0.000 0.496 327 G N 2.589 110.421 108.800 -1.612 0.000 3.702 327 G HA2 0.285 4.245 3.960 -0.000 0.000 0.288 327 G HA3 0.285 4.245 3.960 -0.000 0.000 0.288 327 G C 0.336 174.764 174.900 -0.786 0.000 1.193 327 G CA -1.019 43.285 45.100 -1.326 0.000 0.952 327 G HN 0.595 nan 8.290 nan 0.000 0.544 328 W N -0.034 120.832 121.300 -0.724 0.000 2.137 328 W HA 0.471 5.130 4.660 -0.000 0.000 0.344 328 W C -0.144 176.201 176.519 -0.290 0.000 1.286 328 W CA -1.328 55.787 57.345 -0.383 0.000 1.240 328 W CB 0.498 29.667 29.460 -0.486 0.000 1.141 328 W HN 0.071 nan 8.180 nan 0.000 0.579 329 R N 3.164 123.526 120.500 -0.230 0.000 2.246 329 R HA 0.080 4.420 4.340 -0.000 0.000 0.332 329 R C 0.176 176.449 176.300 -0.045 0.000 0.974 329 R CA -0.477 55.364 56.100 -0.432 0.000 0.837 329 R CB 0.380 30.083 30.300 -0.995 0.000 1.145 329 R HN 0.533 nan 8.270 nan 0.000 0.467 330 D N 4.087 124.478 120.400 -0.015 0.000 2.384 330 D HA -0.088 4.552 4.640 -0.000 0.000 0.244 330 D C 0.990 177.302 176.300 0.021 0.000 1.251 330 D CA -0.459 53.632 54.000 0.152 0.000 0.961 330 D CB 0.631 41.521 40.800 0.150 0.000 1.116 330 D HN 0.486 nan 8.370 nan 0.000 0.484 331 M N -0.086 119.510 119.600 -0.007 0.000 2.108 331 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 331 M C 1.935 178.104 176.300 -0.218 0.000 1.066 331 M CA 1.902 57.137 55.300 -0.109 0.000 1.107 331 M CB -0.661 31.803 32.600 -0.227 0.000 1.356 331 M HN 0.679 nan 8.290 nan 0.000 0.406 332 E N -0.535 119.545 120.200 -0.200 0.000 2.077 332 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 332 E C 1.962 178.419 176.600 -0.237 0.000 0.989 332 E CA 1.678 57.933 56.400 -0.242 0.000 0.800 332 E CB -0.264 29.338 29.700 -0.164 0.000 0.746 332 E HN 0.760 nan 8.360 nan 0.000 0.452 333 E N -0.580 119.515 120.200 -0.175 0.000 2.072 333 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 333 E C 1.978 178.485 176.600 -0.154 0.000 0.985 333 E CA 1.091 57.395 56.400 -0.159 0.000 0.801 333 E CB -0.337 29.266 29.700 -0.161 0.000 0.750 333 E HN 0.458 nan 8.360 nan 0.000 0.452 334 Y N 0.848 121.016 120.300 -0.220 0.000 2.070 334 Y HA -0.250 4.300 4.550 -0.000 0.000 0.279 334 Y C 2.292 178.057 175.900 -0.224 0.000 1.134 334 Y CA 2.207 60.199 58.100 -0.179 0.000 1.113 334 Y CB -0.669 37.694 38.460 -0.161 0.000 0.981 334 Y HN 0.136 nan 8.280 nan 0.000 0.487 335 A N 1.014 123.309 122.820 -0.874 0.000 1.884 335 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 335 A C 2.385 179.632 177.584 -0.562 0.000 1.197 335 A CA 2.411 53.748 52.037 -1.166 0.000 0.637 335 A CB -1.060 16.946 19.000 -1.657 0.000 0.827 335 A HN 0.650 nan 8.150 nan 0.000 0.450 336 R N -0.948 119.316 120.500 -0.393 0.000 2.055 336 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 336 R C 2.023 178.227 176.300 -0.161 0.000 1.143 336 R CA 1.538 57.513 56.100 -0.209 0.000 0.945 336 R CB -0.209 29.989 30.300 -0.170 0.000 0.841 336 R HN 0.500 nan 8.270 nan 0.000 0.429 337 E N -0.222 119.878 120.200 -0.168 0.000 2.158 337 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 337 E C 1.970 178.505 176.600 -0.108 0.000 0.982 337 E CA 0.918 57.251 56.400 -0.112 0.000 0.823 337 E CB 0.267 29.921 29.700 -0.076 0.000 0.766 337 E HN 0.238 nan 8.360 nan 0.000 0.468 338 V N 0.288 120.096 119.914 -0.177 0.000 2.743 338 V HA -0.044 4.075 4.120 -0.000 0.000 0.237 338 V C 1.931 177.924 176.094 -0.168 0.000 1.113 338 V CA 0.393 62.624 62.300 -0.115 0.000 1.141 338 V CB -0.544 31.333 31.823 0.091 0.000 0.873 338 V HN 0.035 nan 8.190 nan 0.000 0.486 339 F N 2.587 122.141 119.950 -0.659 0.000 2.063 339 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 339 F C -0.188 175.593 175.800 -0.031 0.000 1.099 339 F CA 2.748 60.528 58.000 -0.366 0.000 1.220 339 F CB -1.702 37.022 39.000 -0.460 0.000 0.972 339 F HN 0.205 nan 8.300 nan 0.000 0.487 340 P HA -0.223 nan 4.420 nan 0.000 0.215 340 P C 2.108 179.244 177.300 -0.274 0.000 1.157 340 P CA 2.007 64.982 63.100 -0.209 0.000 0.874 340 P CB -0.121 31.489 31.700 -0.150 0.000 0.790 341 I N -0.107 120.359 120.570 -0.174 0.000 2.142 341 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 341 I C 2.129 178.185 176.117 -0.101 0.000 1.078 341 I CA 1.739 62.962 61.300 -0.128 0.000 1.343 341 I CB -1.766 36.191 38.000 -0.071 0.000 1.046 341 I HN 0.124 nan 8.210 nan 0.000 0.405 342 E N 0.605 120.766 120.200 -0.065 0.000 2.097 342 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 342 E C 2.070 178.645 176.600 -0.041 0.000 1.000 342 E CA 1.194 57.590 56.400 -0.007 0.000 0.804 342 E CB -0.124 29.625 29.700 0.081 0.000 0.740 342 E HN 0.503 nan 8.360 nan 0.000 0.454 343 E N 0.744 120.862 120.200 -0.137 0.000 2.058 343 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 343 E C 2.100 178.660 176.600 -0.067 0.000 0.997 343 E CA 0.926 57.275 56.400 -0.084 0.000 0.801 343 E CB -0.159 29.500 29.700 -0.068 0.000 0.746 343 E HN 0.358 nan 8.360 nan 0.000 0.450 344 E N 0.656 120.764 120.200 -0.153 0.000 2.049 344 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 344 E C 2.030 178.592 176.600 -0.063 0.000 1.007 344 E CA 1.228 57.543 56.400 -0.142 0.000 0.809 344 E CB -0.084 29.512 29.700 -0.172 0.000 0.749 344 E HN 0.185 nan 8.360 nan 0.000 0.450 345 A N 0.717 123.512 122.820 -0.042 0.000 2.019 345 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 345 A C 1.747 179.343 177.584 0.020 0.000 1.164 345 A CA 1.660 53.692 52.037 -0.008 0.000 0.644 345 A CB -0.693 18.309 19.000 0.004 0.000 0.805 345 A HN 0.384 nan 8.150 nan 0.000 0.449 346 N N -1.589 117.129 118.700 0.030 0.000 2.409 346 N HA 0.176 4.916 4.740 -0.000 0.000 0.179 346 N C 1.013 176.556 175.510 0.055 0.000 1.032 346 N CA 0.569 53.657 53.050 0.064 0.000 0.898 346 N CB 0.083 38.624 38.487 0.089 0.000 0.971 346 N HN 0.607 nan 8.380 nan 0.000 0.441 347 G N -0.256 108.563 108.800 0.031 0.000 2.183 347 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.168 347 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.168 347 G C 0.050 174.973 174.900 0.038 0.000 1.008 347 G CA -0.449 44.669 45.100 0.030 0.000 0.677 347 G HN 0.024 nan 8.290 nan 0.000 0.498 348 L N 0.325 121.577 121.223 0.048 0.000 2.682 348 L HA 0.621 4.961 4.340 -0.000 0.000 0.209 348 L C 1.478 178.330 176.870 -0.030 0.000 1.195 348 L CA 0.345 55.243 54.840 0.097 0.000 0.869 348 L CB 0.268 42.503 42.059 0.293 0.000 1.599 348 L HN 0.325 nan 8.230 nan 0.000 0.518 349 D N -2.621 117.745 120.400 -0.057 0.000 2.424 349 D HA -0.121 4.518 4.640 -0.000 0.000 0.428 349 D C 1.239 177.438 176.300 -0.169 0.000 1.148 349 D CA -0.095 53.818 54.000 -0.145 0.000 0.986 349 D CB -0.572 40.207 40.800 -0.034 0.000 1.461 349 D HN 0.746 nan 8.370 nan 0.000 0.447 350 W N 2.624 123.947 121.300 0.040 0.000 2.504 350 W HA -0.105 4.555 4.660 -0.000 0.000 0.257 350 W C 1.370 177.929 176.519 0.067 0.000 1.225 350 W CA 0.787 58.167 57.345 0.058 0.000 1.205 350 W CB -0.888 28.630 29.460 0.098 0.000 1.137 350 W HN 0.017 nan 8.180 nan 0.000 0.612 351 M N 0.121 119.304 119.600 -0.695 0.000 2.476 351 M HA 0.243 4.723 4.480 -0.000 0.000 0.262 351 M C 0.801 176.953 176.300 -0.247 0.000 1.111 351 M CA 0.647 55.588 55.300 -0.598 0.000 1.127 351 M CB -1.412 30.647 32.600 -0.902 0.000 1.376 351 M HN -0.076 nan 8.290 nan 0.000 0.465 352 L N 0.000 121.109 121.223 -0.190 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 352 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502